4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid

C177H141O45P — CID 102588787

IUPAC4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(COc3cc(COc4ccc(P(c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)cc4)cc(OCc4cc(OCc5ccc(C(=O)O)cc5)cc(OCc5ccc(C(=O)O)cc5)c4)c3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C177H141O45P/c178-166(179)130-25-1-109(2-26-130)88-205-145-67-124(68-146(79-145)206-89-110-3-27-131(28-4-110)167(180)181)103-217-157-61-121(62-158(85-157)218-104-125-69-147(207-90-111-5-29-132(30-6-111)168(182)183)80-148(70-125)208-91-112-7-31-133(32-8-112)169(184)185)100-202-142-49-55-163(56-50-142)223(164-57-51-143(52-58-164)203-101-122-63-159(219-105-126-71-149(209-92-113-9-33-134(34-10-113)170(186)187)81-150(72-126)210-93-114-11-35-135(36-12-114)171(188)189)86-160(64-122)220-106-127-73-151(211-94-115-13-37-136(38-14-115)172(190)191)82-152(74-127)212-95-116-15-39-137(40-16-116)173(192)193)165-59-53-144(54-60-165)204-102-123-65-161(221-107-128-75-153(213-96-117-17-41-138(42-18-117)174(194)195)83-154(76-128)214-97-118-19-43-139(44-20-118)175(196)197)87-162(66-123)222-108-129-77-155(215-98-119-21-45-140(46-22-119)176(198)199)84-156(78-129)216-99-120-23-47-141(48-24-120)177(200)201/h1-87H,88-108H2,(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201)
InChIKeyRXZQPLHECNVQGG-UHFFFAOYSA-N
MW3019.00 g/mol
LogP32.98
Rot. Bonds78

About 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid

4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 102588787) has the molecular formula C177H141O45P and a molecular weight of 3019.00 g/mol. Its IUPAC name is 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
PubChem CID102588787
Molecular FormulaC177H141O45P
Molecular Weight3019.00 g/mol
Exact Mass3016.85
IUPAC Name4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(COc3cc(COc4ccc(P(c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)cc4)cc(OCc4cc(OCc5ccc(C(=O)O)cc5)cc(OCc5ccc(C(=O)O)cc5)c4)c3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C177H141O45P/c178-166(179)130-25-1-109(2-26-130)88-205-145-67-124(68-146(79-145)206-89-110-3-27-131(28-4-110)167(180)181)103-217-157-61-121(62-158(85-157)218-104-125-69-147(207-90-111-5-29-132(30-6-111)168(182)183)80-148(70-125)208-91-112-7-31-133(32-8-112)169(184)185)100-202-142-49-55-163(56-50-142)223(164-57-51-143(52-58-164)203-101-122-63-159(219-105-126-71-149(209-92-113-9-33-134(34-10-113)170(186)187)81-150(72-126)210-93-114-11-35-135(36-12-114)171(188)189)86-160(64-122)220-106-127-73-151(211-94-115-13-37-136(38-14-115)172(190)191)82-152(74-127)212-95-116-15-39-137(40-16-116)173(192)193)165-59-53-144(54-60-165)204-102-123-65-161(221-107-128-75-153(213-96-117-17-41-138(42-18-117)174(194)195)83-154(76-128)214-97-118-19-43-139(44-20-118)175(196)197)87-162(66-123)222-108-129-77-155(215-98-119-21-45-140(46-22-119)176(198)199)84-156(78-129)216-99-120-23-47-141(48-24-120)177(200)201/h1-87H,88-108H2,(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201)
InChIKeyRXZQPLHECNVQGG-UHFFFAOYSA-N
XLogP32.98
TPSA641.43 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds78
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003019.00
LogP ≤ 532.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
4-phenylmethoxybenzoic acid
CID 68896574
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid (CID 102588787) is 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cc(COc3cc(COc4ccc(P(c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)c5ccc(OCc6cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)cc(OCc7cc(OCc8ccc(C(=O)O)cc8)cc(OCc8ccc(C(=O)O)cc8)c7)c6)cc5)cc4)cc(OCc4cc(OCc5ccc(C(=O)O)cc5)cc(OCc5ccc(C(=O)O)cc5)c4)c3)cc(OCc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
The InChIKey is RXZQPLHECNVQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C177H141O45P/c178-166(179)130-25-1-109(2-26-130)88-205-145-67-124(68-146(79-145)206-89-110-3-27-131(28-4-110)167(180)181)103-217-157-61-121(62-158(85-157)218-104-125-69-147(207-90-111-5-29-132(30-6-111)168(182)183)80-148(70-125)208-91-112-7-31-133(32-8-112)169(184)185)100-202-142-49-55-163(56-50-142)223(164-57-51-143(52-58-164)203-101-122-63-159(219-105-126-71-149(209-92-113-9-33-134(34-10-113)170(186)187)81-150(72-126)210-93-114-11-35-135(36-12-114)171(188)189)86-160(64-122)220-106-127-73-151(211-94-115-13-37-136(38-14-115)172(190)191)82-152(74-127)212-95-116-15-39-137(40-16-116)173(192)193)165-59-53-144(54-60-165)204-102-123-65-161(221-107-128-75-153(213-96-117-17-41-138(42-18-117)174(194)195)83-154(76-128)214-97-118-19-43-139(44-20-118)175(196)197)87-162(66-123)222-108-129-77-155(215-98-119-21-45-140(46-22-119)176(198)199)84-156(78-129)216-99-120-23-47-141(48-24-120)177(200)201/h1-87H,88-108H2,(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201).
What are the key properties of 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid?
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 3019.00 g/mol, XLogP of 32.98, 78 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 102588787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).