4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid

C38H26O10 — CID 129035660

IUPAC4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
SMILESO=C(OCc1ccccc1)c1ccc2c(-c3c(O)c(C(=O)O)cc4cc(C(=O)OCc5ccccc5)ccc34)c(O)c(C(=O)O)cc2c1
InChIInChI=1S/C38H26O10/c39-33-29(35(41)42)17-25-15-23(37(45)47-19-21-7-3-1-4-8-21)11-13-27(25)31(33)32-28-14-12-24(16-26(28)18-30(34(32)40)36(43)44)38(46)48-20-22-9-5-2-6-10-22/h1-18,39-40H,19-20H2,(H,41,42)(H,43,44)
InChIKeyUSQHNCBLCTYJJD-UHFFFAOYSA-N
MW642.62 g/mol
LogP7.18
Rot. Bonds9

About 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid

4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid (PubChem CID 129035660) has the molecular formula C38H26O10 and a molecular weight of 642.62 g/mol. Its IUPAC name is 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
PubChem CID129035660
Molecular FormulaC38H26O10
Molecular Weight642.62 g/mol
Exact Mass642.15
IUPAC Name4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
SMILESO=C(OCc1ccccc1)c1ccc2c(-c3c(O)c(C(=O)O)cc4cc(C(=O)OCc5ccccc5)ccc34)c(O)c(C(=O)O)cc2c1
InChIInChI=1S/C38H26O10/c39-33-29(35(41)42)17-25-15-23(37(45)47-19-21-7-3-1-4-8-21)11-13-27(25)31(33)32-28-14-12-24(16-26(28)18-30(34(32)40)36(43)44)38(46)48-20-22-9-5-2-6-10-22/h1-18,39-40H,19-20H2,(H,41,42)(H,43,44)
InChIKeyUSQHNCBLCTYJJD-UHFFFAOYSA-N
XLogP7.18
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
benzyl benzoate
CID 2345
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate
CID 70005691

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid (CID 129035660) is 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid is O=C(OCc1ccccc1)c1ccc2c(-c3c(O)c(C(=O)O)cc4cc(C(=O)OCc5ccccc5)ccc34)c(O)c(C(=O)O)cc2c1.
What is the InChIKey of 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid?
The InChIKey is USQHNCBLCTYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O10/c39-33-29(35(41)42)17-25-15-23(37(45)47-19-21-7-3-1-4-8-21)11-13-27(25)31(33)32-28-14-12-24(16-26(28)18-30(34(32)40)36(43)44)38(46)48-20-22-9-5-2-6-10-22/h1-18,39-40H,19-20H2,(H,41,42)(H,43,44).
What are the key properties of 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid?
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid has a molecular weight of 642.62 g/mol, XLogP of 7.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 129035660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).