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

C16H9ClO4 — CID 964640

IUPAC(2-oxochromen-7-yl) 2-chlorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1Cl
InChIInChI=1S/C16H9ClO4/c17-13-4-2-1-3-12(13)16(19)20-11-7-5-10-6-8-15(18)21-14(10)9-11/h1-9H
InChIKeyBPIRKIIXPRIOIS-UHFFFAOYSA-N
MW300.70 g/mol
LogP3.67
Rot. Bonds2

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

(2-oxochromen-7-yl) 2-chlorobenzoate (PubChem CID 964640) has the molecular formula C16H9ClO4 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-chlorobenzoate
PubChem CID964640
Molecular FormulaC16H9ClO4
Molecular Weight300.70 g/mol
Exact Mass300.02
IUPAC Name(2-oxochromen-7-yl) 2-chlorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1Cl
InChIInChI=1S/C16H9ClO4/c17-13-4-2-1-3-12(13)16(19)20-11-7-5-10-6-8-15(18)21-14(10)9-11/h1-9H
InChIKeyBPIRKIIXPRIOIS-UHFFFAOYSA-N
XLogP3.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 53.67
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

(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate
CID 168849132
(2-oxochromen-7-yl) 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 7920887
(2-oxochromen-7-yl) 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8921200
7-ethynoxychromen-2-one
CID 167427809

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-chlorobenzoate?
The IUPAC name of (2-oxochromen-7-yl) 2-chlorobenzoate (CID 964640) is (2-oxochromen-7-yl) 2-chlorobenzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-chlorobenzoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-chlorobenzoate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1Cl.
What is the InChIKey of (2-oxochromen-7-yl) 2-chlorobenzoate?
The InChIKey is BPIRKIIXPRIOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO4/c17-13-4-2-1-3-12(13)16(19)20-11-7-5-10-6-8-15(18)21-14(10)9-11/h1-9H.
What are the key properties of (2-oxochromen-7-yl) 2-chlorobenzoate?
(2-oxochromen-7-yl) 2-chlorobenzoate has a molecular weight of 300.70 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-chlorobenzoate is sourced from PubChem (CID 964640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).