2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid

C19H16O5 — CID 134912016

IUPAC2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)c(=O)oc3ccc(C)cc23)cc1
InChIInChI=1S/C19H16O5/c1-11-3-8-16-14(9-11)18(12-4-6-13(23-2)7-5-12)15(10-17(20)21)19(22)24-16/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyGTNDCPXDNUGTFD-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid

2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid (PubChem CID 134912016) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
PubChem CID134912016
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)c(=O)oc3ccc(C)cc23)cc1
InChIInChI=1S/C19H16O5/c1-11-3-8-16-14(9-11)18(12-4-6-13(23-2)7-5-12)15(10-17(20)21)19(22)24-16/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyGTNDCPXDNUGTFD-UHFFFAOYSA-N
XLogP3.40
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-1-benzofuran
CID 141261100
N-(2,4-difluorophenyl)-2-(6-methyl-2-oxo-4-phenylchromen-3-yl)acetamide
CID 21463165
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 82389848
methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
CID 132519209
10-methoxy-2-methylnaphtho[2,3-c]chromen-6-one
CID 15262080
11-[[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]amino]undecanoic acid
CID 4536142
N-hydroxy-3-(4-methoxy-6-methyl-2-oxochromen-3-yl)propanamide
CID 142676434
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
2-[5,6-dimethoxy-2-(6-methoxynaphthalen-2-yl)-1-benzofuran-3-yl]acetic acid
CID 155486622
ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
CID 122218940
9-methoxy-3-oxobenzo[f]chromene-2-carboxylic acid
CID 166609270

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid (CID 134912016) is 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid is COc1ccc(-c2c(CC(=O)O)c(=O)oc3ccc(C)cc23)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is GTNDCPXDNUGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-3-8-16-14(9-11)18(12-4-6-13(23-2)7-5-12)15(10-17(20)21)19(22)24-16/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid?
2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 324.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 134912016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).