8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate

C138H156O24 — CID 18415590

IUPAC8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)c2cc3c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c3cc2C(=O)/C=C/c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C138H156O24/c1-7-133(145)157-91-43-31-19-13-25-37-85-151-109-67-49-103(50-68-109)61-79-127(139)121-97-115-116(98-122(121)128(140)80-62-104-51-69-110(70-52-104)152-86-38-26-14-20-32-44-92-158-134(146)8-2)118-100-124(130(142)82-64-106-55-73-112(74-56-106)154-88-40-28-16-22-34-46-94-160-136(148)10-4)126(132(144)84-66-108-59-77-114(78-60-108)156-90-42-30-18-24-36-48-96-162-138(150)12-6)102-120(118)119-101-125(131(143)83-65-107-57-75-113(76-58-107)155-89-41-29-17-23-35-47-95-161-137(149)11-5)123(99-117(115)119)129(141)81-63-105-53-71-111(72-54-105)153-87-39-27-15-21-33-45-93-159-135(147)9-3/h7-12,49-84,97-102H,1-6,13-48,85-96H2/b79-61+,80-62+,81-63+,82-64+,83-65+,84-66+
InChIKeyPHVXVPURRWFQEU-ASGGWIHCSA-N
MW2198.74 g/mol
LogP31.21
Rot. Bonds84

About 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate

8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate (PubChem CID 18415590) has the molecular formula C138H156O24 and a molecular weight of 2198.74 g/mol. Its IUPAC name is 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
PubChem CID18415590
Molecular FormulaC138H156O24
Molecular Weight2198.74 g/mol
Exact Mass2197.10
IUPAC Name8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)c2cc3c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c3cc2C(=O)/C=C/c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C138H156O24/c1-7-133(145)157-91-43-31-19-13-25-37-85-151-109-67-49-103(50-68-109)61-79-127(139)121-97-115-116(98-122(121)128(140)80-62-104-51-69-110(70-52-104)152-86-38-26-14-20-32-44-92-158-134(146)8-2)118-100-124(130(142)82-64-106-55-73-112(74-56-106)154-88-40-28-16-22-34-46-94-160-136(148)10-4)126(132(144)84-66-108-59-77-114(78-60-108)156-90-42-30-18-24-36-48-96-162-138(150)12-6)102-120(118)119-101-125(131(143)83-65-107-57-75-113(76-58-107)155-89-41-29-17-23-35-47-95-161-137(149)11-5)123(99-117(115)119)129(141)81-63-105-53-71-111(72-54-105)153-87-39-27-15-21-33-45-93-159-135(147)9-3/h7-12,49-84,97-102H,1-6,13-48,85-96H2/b79-61+,80-62+,81-63+,82-64+,83-65+,84-66+
InChIKeyPHVXVPURRWFQEU-ASGGWIHCSA-N
XLogP31.21
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds84
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.74
LogP ≤ 531.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate with MolForge

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Related Compounds

3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate?
The IUPAC name of 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate (CID 18415590) is 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate.
What is the SMILES notation for 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate?
The canonical SMILES for 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)c2cc3c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c4cc(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)c(C(=O)/C=C/c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4c3cc2C(=O)/C=C/c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate?
The InChIKey is PHVXVPURRWFQEU-ASGGWIHCSA-N. The full InChI is InChI=1S/C138H156O24/c1-7-133(145)157-91-43-31-19-13-25-37-85-151-109-67-49-103(50-68-109)61-79-127(139)121-97-115-116(98-122(121)128(140)80-62-104-51-69-110(70-52-104)152-86-38-26-14-20-32-44-92-158-134(146)8-2)118-100-124(130(142)82-64-106-55-73-112(74-56-106)154-88-40-28-16-22-34-46-94-160-136(148)10-4)126(132(144)84-66-108-59-77-114(78-60-108)156-90-42-30-18-24-36-48-96-162-138(150)12-6)102-120(118)119-101-125(131(143)83-65-107-57-75-113(76-58-107)155-89-41-29-17-23-35-47-95-161-137(149)11-5)123(99-117(115)119)129(141)81-63-105-53-71-111(72-54-105)153-87-39-27-15-21-33-45-93-159-135(147)9-3/h7-12,49-84,97-102H,1-6,13-48,85-96H2/b79-61+,80-62+,81-63+,82-64+,83-65+,84-66+.
What are the key properties of 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate?
8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate has a molecular weight of 2198.74 g/mol, XLogP of 31.21, 84 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate is sourced from PubChem (CID 18415590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).