(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate

C17H11ClO5 — CID 2990698

IUPAC(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1
InChIInChI=1S/C17H11ClO5/c1-21-11-6-7-14-10(8-11)9-12(16(19)22-14)17(20)23-15-5-3-2-4-13(15)18/h2-9H,1H3
InChIKeyMJFJQNOKUSWZIW-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.67
Rot. Bonds3

About (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate

(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 2990698) has the molecular formula C17H11ClO5 and a molecular weight of 330.72 g/mol. Its IUPAC name is (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID2990698
Molecular FormulaC17H11ClO5
Molecular Weight330.72 g/mol
Exact Mass330.03
IUPAC Name(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1
InChIInChI=1S/C17H11ClO5/c1-21-11-6-7-14-10(8-11)9-12(16(19)22-14)17(20)23-15-5-3-2-4-13(15)18/h2-9H,1H3
InChIKeyMJFJQNOKUSWZIW-UHFFFAOYSA-N
XLogP3.67
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
CID 2146264
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
N'-(2,4-dichlorobenzoyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 21239589
(2-naphthalen-1-yl-2-oxoethyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 991777
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
N-(2,5-dichlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 1337843
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
6-methoxy-N-naphthalen-2-yl-2-oxochromene-3-carboxamide
CID 16645470

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate (CID 2990698) is (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate is COc1ccc2oc(=O)c(C(=O)Oc3ccccc3Cl)cc2c1.
What is the InChIKey of (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is MJFJQNOKUSWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5/c1-21-11-6-7-14-10(8-11)9-12(16(19)22-14)17(20)23-15-5-3-2-4-13(15)18/h2-9H,1H3.
What are the key properties of (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 330.72 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 2990698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).