4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid

C25H20O5 — CID 978403

IUPAC4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyXYTMZIZVSLIKBW-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.97
Rot. Bonds6

About 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid

4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid (PubChem CID 978403) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
PubChem CID978403
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyXYTMZIZVSLIKBW-UHFFFAOYSA-N
XLogP4.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic 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

(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1304991

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid (CID 978403) is 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12.
What is the InChIKey of 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid?
The InChIKey is XYTMZIZVSLIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27).
What are the key properties of 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid?
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 978403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).