4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid

C48H32Cl2O6 — CID 102214723

IUPAC4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(OCc3ccccc3)c(-c3c(OCc4ccccc4)cc(-c4ccc(C(=O)O)cc4)c4cc(Cl)ccc34)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C48H32Cl2O6/c49-35-19-21-37-41(23-35)39(31-11-15-33(16-12-31)47(51)52)25-43(55-27-29-7-3-1-4-8-29)45(37)46-38-22-20-36(50)24-42(38)40(32-13-17-34(18-14-32)48(53)54)26-44(46)56-28-30-9-5-2-6-10-30/h1-26H,27-28H2,(H,51,52)(H,53,54)
InChIKeyRPIPTTYGKVXQKV-UHFFFAOYSA-N
MW775.68 g/mol
LogP12.86
Rot. Bonds11

About 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid

4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid (PubChem CID 102214723) has the molecular formula C48H32Cl2O6 and a molecular weight of 775.68 g/mol. Its IUPAC name is 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid
PubChem CID102214723
Molecular FormulaC48H32Cl2O6
Molecular Weight775.68 g/mol
Exact Mass774.16
IUPAC Name4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(OCc3ccccc3)c(-c3c(OCc4ccccc4)cc(-c4ccc(C(=O)O)cc4)c4cc(Cl)ccc34)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C48H32Cl2O6/c49-35-19-21-37-41(23-35)39(31-11-15-33(16-12-31)47(51)52)25-43(55-27-29-7-3-1-4-8-29)45(37)46-38-22-20-36(50)24-42(38)40(32-13-17-34(18-14-32)48(53)54)26-44(46)56-28-30-9-5-2-6-10-30/h1-26H,27-28H2,(H,51,52)(H,53,54)
InChIKeyRPIPTTYGKVXQKV-UHFFFAOYSA-N
XLogP12.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.68
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-[3-(4-chloro-2-phenylmethoxyphenyl)prop-2-enyl]benzoic acid
CID 54429910
4-phenylmethoxybenzoic acid
CID 68896574
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
CID 126224839
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid (CID 102214723) is 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid is O=C(O)c1ccc(-c2cc(OCc3ccccc3)c(-c3c(OCc4ccccc4)cc(-c4ccc(C(=O)O)cc4)c4cc(Cl)ccc34)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid?
The InChIKey is RPIPTTYGKVXQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32Cl2O6/c49-35-19-21-37-41(23-35)39(31-11-15-33(16-12-31)47(51)52)25-43(55-27-29-7-3-1-4-8-29)45(37)46-38-22-20-36(50)24-42(38)40(32-13-17-34(18-14-32)48(53)54)26-44(46)56-28-30-9-5-2-6-10-30/h1-26H,27-28H2,(H,51,52)(H,53,54).
What are the key properties of 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid?
4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid has a molecular weight of 775.68 g/mol, XLogP of 12.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid is sourced from PubChem (CID 102214723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).