4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid

C21H16O5 — CID 167869556

IUPAC4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(O)cc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C21H16O5/c1-26-21(25)18-10-17(11-19(22)12-18)15-4-2-13(3-5-15)14-6-8-16(9-7-14)20(23)24/h2-12,22H,1H3,(H,23,24)
InChIKeyFUMRISNWNHGGEZ-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.21
Rot. Bonds4

About 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid

4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid (PubChem CID 167869556) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
PubChem CID167869556
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(O)cc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C21H16O5/c1-26-21(25)18-10-17(11-19(22)12-18)15-4-2-13(3-5-15)14-6-8-16(9-7-14)20(23)24/h2-12,22H,1H3,(H,23,24)
InChIKeyFUMRISNWNHGGEZ-UHFFFAOYSA-N
XLogP4.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
4-(3-hydroxy-5-methylphenyl)benzoic acid
CID 53218919
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
methyl 2-phenylazulene-6-carboxylate
CID 23257786

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid (CID 167869556) is 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid is COC(=O)c1cc(O)cc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid?
The InChIKey is FUMRISNWNHGGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-26-21(25)18-10-17(11-19(22)12-18)15-4-2-13(3-5-15)14-6-8-16(9-7-14)20(23)24/h2-12,22H,1H3,(H,23,24).
What are the key properties of 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid?
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid has a molecular weight of 348.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 167869556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).