(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C24H17ClN4O5 — CID 126225701

IUPAC(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17ClN4O5/c25-18-6-8-19(9-7-18)27-23(30)15-34-22-10-4-16(5-11-22)12-17(14-26)24(31)28-20-2-1-3-21(13-20)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31)/b17-12+
InChIKeyNGRAMIOZXFXAGA-SFQUDFHCSA-N
MW476.88 g/mol
LogP4.81
Rot. Bonds8

About (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126225701) has the molecular formula C24H17ClN4O5 and a molecular weight of 476.88 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126225701
Molecular FormulaC24H17ClN4O5
Molecular Weight476.88 g/mol
Exact Mass476.09
IUPAC Name(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17ClN4O5/c25-18-6-8-19(9-7-18)27-23(30)15-34-22-10-4-16(5-11-22)12-17(14-26)24(31)28-20-2-1-3-21(13-20)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31)/b17-12+
InChIKeyNGRAMIOZXFXAGA-SFQUDFHCSA-N
XLogP4.81
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274502
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126272541
(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 91642215
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126232852

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126225701) is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NGRAMIOZXFXAGA-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H17ClN4O5/c25-18-6-8-19(9-7-18)27-23(30)15-34-22-10-4-16(5-11-22)12-17(14-26)24(31)28-20-2-1-3-21(13-20)29(32)33/h1-13H,15H2,(H,27,30)(H,28,31)/b17-12+.
What are the key properties of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 476.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126225701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).