3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid

C23H18O4 — CID 19426928

IUPAC3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)OCC(Cc2ccccc2)=C3O)c1
InChIInChI=1S/C23H18O4/c24-22-19(11-15-5-2-1-3-6-15)14-27-21-13-17(9-10-20(21)22)16-7-4-8-18(12-16)23(25)26/h1-10,12-13,24H,11,14H2,(H,25,26)
InChIKeyHLALDEQWUWWNOE-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.96
Rot. Bonds4

About 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid

3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid (PubChem CID 19426928) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid
PubChem CID19426928
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)OCC(Cc2ccccc2)=C3O)c1
InChIInChI=1S/C23H18O4/c24-22-19(11-15-5-2-1-3-6-15)14-27-21-13-17(9-10-20(21)22)16-7-4-8-18(12-16)23(25)26/h1-10,12-13,24H,11,14H2,(H,25,26)
InChIKeyHLALDEQWUWWNOE-UHFFFAOYSA-N
XLogP4.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-4-hydroxy-2H-furan-5-one
CID 15082540
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid
CID 166226898
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
CID 68518808
7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid
CID 174539418
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid?
The IUPAC name of 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid (CID 19426928) is 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid.
What is the SMILES notation for 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid?
The canonical SMILES for 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid is O=C(O)c1cccc(-c2ccc3c(c2)OCC(Cc2ccccc2)=C3O)c1.
What is the InChIKey of 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid?
The InChIKey is HLALDEQWUWWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c24-22-19(11-15-5-2-1-3-6-15)14-27-21-13-17(9-10-20(21)22)16-7-4-8-18(12-16)23(25)26/h1-10,12-13,24H,11,14H2,(H,25,26).
What are the key properties of 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid?
3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid is sourced from PubChem (CID 19426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).