3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate

C12H6ClO4- — CID 3387838

IUPAC3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
SMILESO=C([O-])C=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H7ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6H,(H,14,15)/p-1
InChIKeyNCCZLKPUVIPKBT-UHFFFAOYSA-M
MW249.63 g/mol
LogP1.21
Rot. Bonds2

About 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate

3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate (PubChem CID 3387838) has the molecular formula C12H6ClO4- and a molecular weight of 249.63 g/mol. Its IUPAC name is 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
PubChem CID3387838
Molecular FormulaC12H6ClO4-
Molecular Weight249.63 g/mol
Exact Mass249.00
IUPAC Name3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
SMILESO=C([O-])C=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H7ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6H,(H,14,15)/p-1
InChIKeyNCCZLKPUVIPKBT-UHFFFAOYSA-M
XLogP1.21
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
CID 15625837
potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate
CID 23686227
2-(5-chloro-1-benzofuran-3-yl)acetate
CID 9158984
3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one
CID 90702426
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one
CID 171110287
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate?
The IUPAC name of 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate (CID 3387838) is 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate.
What is the SMILES notation for 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate?
The canonical SMILES for 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate is O=C([O-])C=Cc1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate?
The InChIKey is NCCZLKPUVIPKBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6H,(H,14,15)/p-1.
What are the key properties of 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate?
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate has a molecular weight of 249.63 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 3387838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).