4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid

C29H22O9 — CID 70360601

IUPAC4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccccc1Cc1ccccc1C(=O)O
InChIInChI=1S/C15H12O4.C14H10O5/c16-14(17)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(18)19;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,9H2,(H,16,17)(H,18,19);1-8H,(H,15,16)(H,17,18)
InChIKeyNNSZBYLTKLATRC-UHFFFAOYSA-N
MW514.49 g/mol
LogP5.55
Rot. Bonds8

About 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid

4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid (PubChem CID 70360601) has the molecular formula C29H22O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
PubChem CID70360601
Molecular FormulaC29H22O9
Molecular Weight514.49 g/mol
Exact Mass514.13
IUPAC Name4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccccc1Cc1ccccc1C(=O)O
InChIInChI=1S/C15H12O4.C14H10O5/c16-14(17)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(18)19;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,9H2,(H,16,17)(H,18,19);1-8H,(H,15,16)(H,17,18)
InChIKeyNNSZBYLTKLATRC-UHFFFAOYSA-N
XLogP5.55
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
CID 143817670
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid
CID 163841907
benzoic acid;2-phenoxybenzoic acid
CID 160712085
4-(2-benzoyl-6-hydroxyphenoxy)benzoic acid
CID 141069267
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
(4-phenoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 163987169

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid (CID 70360601) is 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccccc1Cc1ccccc1C(=O)O.
What is the InChIKey of 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid?
The InChIKey is NNSZBYLTKLATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4.C14H10O5/c16-14(17)12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(18)19;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,9H2,(H,16,17)(H,18,19);1-8H,(H,15,16)(H,17,18).
What are the key properties of 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid?
4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid has a molecular weight of 514.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 70360601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).