3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid

C18H14O5 — CID 11823041

IUPAC3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C18H14O5/c1-10-3-4-16-14(5-10)15(19)9-17(23-16)11-6-12(18(20)21)8-13(7-11)22-2/h3-9H,1-2H3,(H,20,21)
InChIKeyVAPXLGZVCGVDMJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.48
Rot. Bonds3

About 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid

3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid (PubChem CID 11823041) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid
PubChem CID11823041
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C18H14O5/c1-10-3-4-16-14(5-10)15(19)9-17(23-16)11-6-12(18(20)21)8-13(7-11)22-2/h3-9H,1-2H3,(H,20,21)
InChIKeyVAPXLGZVCGVDMJ-UHFFFAOYSA-N
XLogP3.48
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoate
CID 11056415
2-(3,5-dimethylphenyl)-6-methoxychromen-4-one
CID 166633270
2-(2-methoxy-5-methylphenyl)-4-oxochromene-6-carboxylic acid
CID 21315744
3,5-dimethoxy-N-(4-oxo-2-phenylchromen-6-yl)benzamide
CID 18568778
3-(7-methyl-4-oxochromen-2-yl)benzoic acid
CID 82043714
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-methoxy-2-phenylchromen-4-one;hydrate
CID 174958280
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
2-(4-aminophenyl)-6-methylchromen-4-one
CID 10999496
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid
CID 21315735
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 108730754

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid (CID 11823041) is 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid is COc1cc(C(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1.
What is the InChIKey of 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid?
The InChIKey is VAPXLGZVCGVDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-10-3-4-16-14(5-10)15(19)9-17(23-16)11-6-12(18(20)21)8-13(7-11)22-2/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid?
3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 11823041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).