(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate

C17H11ClO4 — CID 802470

IUPAC(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12
InChIInChI=1S/C17H11ClO4/c1-10-8-16(19)22-15-9-11(6-7-12(10)15)21-17(20)13-4-2-3-5-14(13)18/h2-9H,1H3
InChIKeyNKHRVJGWUVLTFP-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.97
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate

(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate (PubChem CID 802470) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
PubChem CID802470
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12
InChIInChI=1S/C17H11ClO4/c1-10-8-16(19)22-15-9-11(6-7-12(10)15)21-17(20)13-4-2-3-5-14(13)18/h2-9H,1H3
InChIKeyNKHRVJGWUVLTFP-UHFFFAOYSA-N
XLogP3.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2408157
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate (CID 802470) is (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate is Cc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate?
The InChIKey is NKHRVJGWUVLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c1-10-8-16(19)22-15-9-11(6-7-12(10)15)21-17(20)13-4-2-3-5-14(13)18/h2-9H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate?
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate has a molecular weight of 314.72 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate is sourced from PubChem (CID 802470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).