(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C17H19ClO5 — CID 4215502

IUPAC(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CCCCC2=O)cc(Cl)c1OC
InChIInChI=1S/C17H19ClO5/c1-21-15-10-11(9-12(18)17(15)22-2)7-8-16(20)23-14-6-4-3-5-13(14)19/h7-10,14H,3-6H2,1-2H3
InChIKeyPCGXKEOVAAXCEA-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.43
Rot. Bonds5

About (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 4215502) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID4215502
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CCCCC2=O)cc(Cl)c1OC
InChIInChI=1S/C17H19ClO5/c1-21-15-10-11(9-12(18)17(15)22-2)7-8-16(20)23-14-6-4-3-5-13(14)19/h7-10,14H,3-6H2,1-2H3
InChIKeyPCGXKEOVAAXCEA-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848030
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55309883
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18207415

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 4215502) is (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2CCCCC2=O)cc(Cl)c1OC.
What is the InChIKey of (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is PCGXKEOVAAXCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5/c1-21-15-10-11(9-12(18)17(15)22-2)7-8-16(20)23-14-6-4-3-5-13(14)19/h7-10,14H,3-6H2,1-2H3.
What are the key properties of (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 338.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4215502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).