4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid

C30H22O9 — CID 58500806

IUPAC4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C30H22O9/c31-27(32)23-13-11-22(16-26(23)30(36)38-18-20-9-5-2-6-10-20)39-21-12-14-24(25(15-21)28(33)34)29(35)37-17-19-7-3-1-4-8-19/h1-16H,17-18H2,(H,31,32)(H,33,34)
InChIKeyWKLPWBKNIXGBRC-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.59
Rot. Bonds10

About 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid

4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid (PubChem CID 58500806) has the molecular formula C30H22O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
PubChem CID58500806
Molecular FormulaC30H22O9
Molecular Weight526.50 g/mol
Exact Mass526.13
IUPAC Name4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C30H22O9/c31-27(32)23-13-11-22(16-26(23)30(36)38-18-20-9-5-2-6-10-20)39-21-12-14-24(25(15-21)28(33)34)29(35)37-17-19-7-3-1-4-8-19/h1-16H,17-18H2,(H,31,32)(H,33,34)
InChIKeyWKLPWBKNIXGBRC-UHFFFAOYSA-N
XLogP5.59
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
CID 58500773
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
azane;hydroxy-(hydroxy(dioxo)chromio)oxy-dioxochromium;2-phenylmethoxycarbonylbenzoic acid
CID 172697544
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid?
The IUPAC name of 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid (CID 58500806) is 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid?
The canonical SMILES for 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid is O=C(O)c1cc(Oc2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid?
The InChIKey is WKLPWBKNIXGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O9/c31-27(32)23-13-11-22(16-26(23)30(36)38-18-20-9-5-2-6-10-20)39-21-12-14-24(25(15-21)28(33)34)29(35)37-17-19-7-3-1-4-8-19/h1-16H,17-18H2,(H,31,32)(H,33,34).
What are the key properties of 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid?
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid has a molecular weight of 526.50 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 58500806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).