[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C19H18ClNO5 — CID 2516516

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C19H18ClNO5/c1-24-16-9-15(10-17(11-16)25-2)21-18(22)12-26-19(23)8-5-13-3-6-14(20)7-4-13/h3-11H,12H2,1-2H3,(H,21,22)/b8-5+
InChIKeyLQNHCDJZRKAQMZ-VMPITWQZSA-N
MW375.81 g/mol
LogP3.55
Rot. Bonds7

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2516516) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2516516
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C19H18ClNO5/c1-24-16-9-15(10-17(11-16)25-2)21-18(22)12-26-19(23)8-5-13-3-6-14(20)7-4-13/h3-11H,12H2,1-2H3,(H,21,22)/b8-5+
InChIKeyLQNHCDJZRKAQMZ-VMPITWQZSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5011992
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2516516) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LQNHCDJZRKAQMZ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-24-16-9-15(10-17(11-16)25-2)21-18(22)12-26-19(23)8-5-13-3-6-14(20)7-4-13/h3-11H,12H2,1-2H3,(H,21,22)/b8-5+.
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 375.81 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2516516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).