4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid

C75H46F6O15 — CID 123313459

IUPAC4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(OCc4ccccc4)c3)cc(-c3ccc(C(=O)O)c(OC(OC(=O)c4c(F)cc(-c5cc(-c6cc(F)c(C(=O)O)c(F)c6)cc(-c6cc(F)c(C(=O)O)c(F)c6)c5)cc4F)c4ccccc4)c3)c2)cc1OCc1ccccc1
InChIInChI=1S/C75H46F6O15/c76-57-28-51(29-58(77)66(57)72(88)89)48-25-49(52-30-59(78)67(73(90)91)60(79)31-52)27-50(26-48)53-32-61(80)68(62(81)33-53)74(92)96-75(41-14-8-3-9-15-41)95-65-36-44(18-21-56(65)71(86)87)47-23-45(42-16-19-54(69(82)83)63(34-42)93-37-39-10-4-1-5-11-39)22-46(24-47)43-17-20-55(70(84)85)64(35-43)94-38-40-12-6-2-7-13-40/h1-36,75H,37-38H2,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)
InChIKeyDSNBICLYFLWCQL-UHFFFAOYSA-N
MW1301.17 g/mol
LogP17.11
Rot. Bonds22

About 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid

4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid (PubChem CID 123313459) has the molecular formula C75H46F6O15 and a molecular weight of 1301.17 g/mol. Its IUPAC name is 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid
PubChem CID123313459
Molecular FormulaC75H46F6O15
Molecular Weight1301.17 g/mol
Exact Mass1300.27
IUPAC Name4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(OCc4ccccc4)c3)cc(-c3ccc(C(=O)O)c(OC(OC(=O)c4c(F)cc(-c5cc(-c6cc(F)c(C(=O)O)c(F)c6)cc(-c6cc(F)c(C(=O)O)c(F)c6)c5)cc4F)c4ccccc4)c3)c2)cc1OCc1ccccc1
InChIInChI=1S/C75H46F6O15/c76-57-28-51(29-58(77)66(57)72(88)89)48-25-49(52-30-59(78)67(73(90)91)60(79)31-52)27-50(26-48)53-32-61(80)68(62(81)33-53)74(92)96-75(41-14-8-3-9-15-41)95-65-36-44(18-21-56(65)71(86)87)47-23-45(42-16-19-54(69(82)83)63(34-42)93-37-39-10-4-1-5-11-39)22-46(24-47)43-17-20-55(70(84)85)64(35-43)94-38-40-12-6-2-7-13-40/h1-36,75H,37-38H2,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)
InChIKeyDSNBICLYFLWCQL-UHFFFAOYSA-N
XLogP17.11
TPSA240.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.17
LogP ≤ 517.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid with MolForge

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Related Compounds

2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
2-phenylmethoxy-4-pyridin-3-ylbenzoic acid
CID 66989978
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
4-[3-carboxy-5-[2-(methylamino)-2-oxoethoxy]phenyl]-2-phenylmethoxybenzoic acid
CID 169492860
4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
CID 123417616
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid
CID 175537346
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
4-[3,5-bis[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]phenyl]-2-phenylmethoxybenzohydrazide;4-[4-[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]phenyl]-2-phenylmethoxybenzohydrazide;2-phenylmethoxy-4-[3,6,8-tris[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]pyren-1-yl]benzohydrazide
CID 167662278

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid (CID 123313459) is 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(OCc4ccccc4)c3)cc(-c3ccc(C(=O)O)c(OC(OC(=O)c4c(F)cc(-c5cc(-c6cc(F)c(C(=O)O)c(F)c6)cc(-c6cc(F)c(C(=O)O)c(F)c6)c5)cc4F)c4ccccc4)c3)c2)cc1OCc1ccccc1.
What is the InChIKey of 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid?
The InChIKey is DSNBICLYFLWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H46F6O15/c76-57-28-51(29-58(77)66(57)72(88)89)48-25-49(52-30-59(78)67(73(90)91)60(79)31-52)27-50(26-48)53-32-61(80)68(62(81)33-53)74(92)96-75(41-14-8-3-9-15-41)95-65-36-44(18-21-56(65)71(86)87)47-23-45(42-16-19-54(69(82)83)63(34-42)93-37-39-10-4-1-5-11-39)22-46(24-47)43-17-20-55(70(84)85)64(35-43)94-38-40-12-6-2-7-13-40/h1-36,75H,37-38H2,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91).
What are the key properties of 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid?
4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid has a molecular weight of 1301.17 g/mol, XLogP of 17.11, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 123313459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).