ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate

C24H20ClN3O5 — CID 23096104

IUPACethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20ClN3O5/c1-2-33-24(30)19-7-9-20(10-8-19)27(16-18-4-3-13-26-15-18)23(29)12-6-17-5-11-21(25)22(14-17)28(31)32/h3-15H,2,16H2,1H3/b12-6+
InChIKeyPUGWCNAZTGZZMW-WUXMJOGZSA-N
MW465.89 g/mol
LogP5.07
Rot. Bonds8

About ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate

ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 23096104) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID23096104
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Nameethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20ClN3O5/c1-2-33-24(30)19-7-9-20(10-8-19)27(16-18-4-3-13-26-15-18)23(29)12-6-17-5-11-21(25)22(14-17)28(31)32/h3-15H,2,16H2,1H3/b12-6+
InChIKeyPUGWCNAZTGZZMW-WUXMJOGZSA-N
XLogP5.07
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.89
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 51963139
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 23098892
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
3-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]pyridine
CID 22285183
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
ethyl N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110361011
ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22777024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate (CID 23096104) is ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is PUGWCNAZTGZZMW-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-2-33-24(30)19-7-9-20(10-8-19)27(16-18-4-3-13-26-15-18)23(29)12-6-17-5-11-21(25)22(14-17)28(31)32/h3-15H,2,16H2,1H3/b12-6+.
What are the key properties of ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate?
ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 465.89 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 23096104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).