2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid

C20H17ClO5 — CID 24797548

IUPAC2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C20H17ClO5/c1-11-6-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)7-11)9-13-4-3-5-14(21)8-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyIZLYQYNTEDSHJH-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid

2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid (PubChem CID 24797548) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
PubChem CID24797548
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C20H17ClO5/c1-11-6-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)7-11)9-13-4-3-5-14(21)8-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyIZLYQYNTEDSHJH-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid (CID 24797548) is 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C)c(Cc3cccc(Cl)c3)c(=O)oc2c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The InChIKey is IZLYQYNTEDSHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-11-6-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)7-11)9-13-4-3-5-14(21)8-13/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid has a molecular weight of 372.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid is sourced from PubChem (CID 24797548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).