(4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate

C17H11ClO5 — CID 6471217

IUPAC(4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H11ClO5/c1-21-12-3-5-13(6-4-12)22-16(19)14-9-10-8-11(18)2-7-15(10)23-17(14)20/h2-9H,1H3
InChIKeyDTOAJGAOAXHNIT-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.67
Rot. Bonds3

About (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate

(4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate (PubChem CID 6471217) has the molecular formula C17H11ClO5 and a molecular weight of 330.72 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate
PubChem CID6471217
Molecular FormulaC17H11ClO5
Molecular Weight330.72 g/mol
Exact Mass330.03
IUPAC Name(4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H11ClO5/c1-21-12-3-5-13(6-4-12)22-16(19)14-9-10-8-11(18)2-7-15(10)23-17(14)20/h2-9H,1H3
InChIKeyDTOAJGAOAXHNIT-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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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The IUPAC name of (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate (CID 6471217) is (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate is COc1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is DTOAJGAOAXHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5/c1-21-12-3-5-13(6-4-12)22-16(19)14-9-10-8-11(18)2-7-15(10)23-17(14)20/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate?
(4-methoxyphenyl) 6-chloro-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 (4-methoxyphenyl) 6-chloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 6471217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).