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

C19H13ClO5 — CID 1185325

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(Cl)cc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H13ClO5/c1-10-9-16(22)25-18-14(10)7-8-15(17(18)11(2)21)24-19(23)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChIKeyRPPWSYJEDVMFGZ-UHFFFAOYSA-N
MW356.76 g/mol
LogP4.18
Rot. Bonds3

About (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate

(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate (PubChem CID 1185325) has the molecular formula C19H13ClO5 and a molecular weight of 356.76 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
PubChem CID1185325
Molecular FormulaC19H13ClO5
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(Cl)cc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H13ClO5/c1-10-9-16(22)25-18-14(10)7-8-15(17(18)11(2)21)24-19(23)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChIKeyRPPWSYJEDVMFGZ-UHFFFAOYSA-N
XLogP4.18
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 54.18
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

(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one
CID 86586316
8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
CID 71511144
(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
CID 7917008
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4903921

Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate (CID 1185325) is (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate is CC(=O)c1c(OC(=O)c2ccc(Cl)cc2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The InChIKey is RPPWSYJEDVMFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO5/c1-10-9-16(22)25-18-14(10)7-8-15(17(18)11(2)21)24-19(23)12-3-5-13(20)6-4-12/h3-9H,1-2H3.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate?
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate has a molecular weight of 356.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate is sourced from PubChem (CID 1185325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).