[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C16H18ClNO7 — CID 2492798

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H18ClNO7/c1-4-24-16(21)18-13(19)9-25-14(20)6-5-10-7-11(17)15(23-3)12(8-10)22-2/h5-8H,4,9H2,1-3H3,(H,18,19,21)/b6-5+
InChIKeyZBIHFIWZVBJWOM-AATRIKPKSA-N
MW371.77 g/mol
LogP2.19
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2492798) has the molecular formula C16H18ClNO7 and a molecular weight of 371.77 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2492798
Molecular FormulaC16H18ClNO7
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H18ClNO7/c1-4-24-16(21)18-13(19)9-25-14(20)6-5-10-7-11(17)15(23-3)12(8-10)22-2/h5-8H,4,9H2,1-3H3,(H,18,19,21)/b6-5+
InChIKeyZBIHFIWZVBJWOM-AATRIKPKSA-N
XLogP2.19
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2567602
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55309883
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254015
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070506
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 2492798) is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is CCOC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ZBIHFIWZVBJWOM-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18ClNO7/c1-4-24-16(21)18-13(19)9-25-14(20)6-5-10-7-11(17)15(23-3)12(8-10)22-2/h5-8H,4,9H2,1-3H3,(H,18,19,21)/b6-5+.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 371.77 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2492798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).