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

C19H15ClO5 — CID 1304340

IUPAC2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H15ClO5/c1-11-15-7-6-14(24-10-12-2-4-13(20)5-3-12)8-17(15)25-19(23)16(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyWGEAMUJSZQHZPP-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.96
Rot. Bonds5

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

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid (PubChem CID 1304340) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
PubChem CID1304340
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H15ClO5/c1-11-15-7-6-14(24-10-12-2-4-13(20)5-3-12)8-17(15)25-19(23)16(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyWGEAMUJSZQHZPP-UHFFFAOYSA-N
XLogP3.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.96
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

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate
CID 4086247

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid (CID 1304340) is 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is WGEAMUJSZQHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11-15-7-6-14(24-10-12-2-4-13(20)5-3-12)8-17(15)25-19(23)16(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 358.78 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 1304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).