3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

C20H17ClO5 — CID 1295423

IUPAC3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C20H17ClO5/c1-12-16-6-5-15(25-11-13-3-2-4-14(21)9-13)10-18(16)26-20(24)17(12)7-8-19(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)
InChIKeyANHTWWSBEFLUGR-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.35
Rot. Bonds6

About 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 1295423) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
PubChem CID1295423
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C20H17ClO5/c1-12-16-6-5-15(25-11-13-3-2-4-14(21)9-13)10-18(16)26-20(24)17(12)7-8-19(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)
InChIKeyANHTWWSBEFLUGR-UHFFFAOYSA-N
XLogP4.35
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.35
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-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (CID 1295423) is 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is ANHTWWSBEFLUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-12-16-6-5-15(25-11-13-3-2-4-14(21)9-13)10-18(16)26-20(24)17(12)7-8-19(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,22,23).
What are the key properties of 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 372.80 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 1295423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).