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

C19H14ClO5- — CID 7447692

IUPAC2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
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)/p-1
InChIKeyWGEAMUJSZQHZPP-UHFFFAOYSA-M
MW357.77 g/mol
LogP2.63
Rot. Bonds5

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

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 7447692) has the molecular formula C19H14ClO5- and a molecular weight of 357.77 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID7447692
Molecular FormulaC19H14ClO5-
Molecular Weight357.77 g/mol
Exact Mass357.05
IUPAC Name2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
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)/p-1
InChIKeyWGEAMUJSZQHZPP-UHFFFAOYSA-M
XLogP2.63
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]acetic acid
CID 1304340
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate (CID 7447692) is 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate 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]acetate?
The InChIKey is WGEAMUJSZQHZPP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 357.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 7447692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).