2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

C20H17ClO5 — CID 3726793

IUPAC2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C20H17ClO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyFKSISFIMDLNAQG-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.27
Rot. Bonds5

About 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (PubChem CID 3726793) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
PubChem CID3726793
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C20H17ClO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyFKSISFIMDLNAQG-UHFFFAOYSA-N
XLogP4.27
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (CID 3726793) is 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is FKSISFIMDLNAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 372.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 3726793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).