[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C18H16Cl2N2O4 — CID 8604864

IUPAC[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2N2O4/c1-11-14(19)9-15(20)18(21-11)22-16(23)10-26-17(24)7-6-12-4-3-5-13(8-12)25-2/h3-9H,10H2,1-2H3,(H,21,22,23)/b7-6+
InChIKeyOUOACTCCWPYTSD-VOTSOKGWSA-N
MW395.24 g/mol
LogP3.90
Rot. Bonds6

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8604864) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8604864
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2N2O4/c1-11-14(19)9-15(20)18(21-11)22-16(23)10-26-17(24)7-6-12-4-3-5-13(8-12)25-2/h3-9H,10H2,1-2H3,(H,21,22,23)/b7-6+
InChIKeyOUOACTCCWPYTSD-VOTSOKGWSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.90
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-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356244
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542383
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16525508
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596081
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8604864) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c1.
What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is OUOACTCCWPYTSD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-11-14(19)9-15(20)18(21-11)22-16(23)10-26-17(24)7-6-12-4-3-5-13(8-12)25-2/h3-9H,10H2,1-2H3,(H,21,22,23)/b7-6+.
What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 395.24 g/mol, XLogP of 3.90, 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-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).