[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C17H14Cl2N2O4 — CID 2509491

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-5-2-11(3-6-13)4-7-16(23)25-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-9H,10H2,1H3,(H,20,21,22)/b7-4+
InChIKeyBFHKVQPJHUFHIK-QPJJXVBHSA-N
MW381.22 g/mol
LogP3.59
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2509491) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2509491
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-5-2-11(3-6-13)4-7-16(23)25-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-9H,10H2,1H3,(H,20,21,22)/b7-4+
InChIKeyBFHKVQPJHUFHIK-QPJJXVBHSA-N
XLogP3.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.59
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

N-(5-chloropyridin-2-yl)-2-phenoxyacetamide
CID 738246
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 2129011
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 2375549
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2375578
N'-(5-chloro-2-pyridinyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44996135
(E)-3-(4-methoxyphenyl)-N-(2-pyridyl)prop-2-enamide
CID 668241
2-(4-chlorophenoxy)-N-(5-chloropyridin-2-yl)acetamide
CID 646465
2-(2-chlorophenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 883796
N-(5-chloropyridin-2-yl)-4-propoxybenzamide
CID 1794134
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 2109809
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2128296
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2373939

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2509491) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BFHKVQPJHUFHIK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-24-13-5-2-11(3-6-13)4-7-16(23)25-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-9H,10H2,1H3,(H,20,21,22)/b7-4+.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 381.22 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2509491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).