(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide

C26H22N4O6 — CID 126274742

IUPAC(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22N4O6/c1-17-6-3-4-9-22(17)29-25(31)16-36-23-11-10-18(13-24(23)35-2)12-19(15-27)26(32)28-20-7-5-8-21(14-20)30(33)34/h3-14H,16H2,1-2H3,(H,28,32)(H,29,31)/b19-12-
InChIKeyWANHUNHBNZVAKV-UNOMPAQXSA-N
MW486.48 g/mol
LogP4.47
Rot. Bonds9

About (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126274742) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126274742
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22N4O6/c1-17-6-3-4-9-22(17)29-25(31)16-36-23-11-10-18(13-24(23)35-2)12-19(15-27)26(32)28-20-7-5-8-21(14-20)30(33)34/h3-14H,16H2,1-2H3,(H,28,32)(H,29,31)/b19-12-
InChIKeyWANHUNHBNZVAKV-UNOMPAQXSA-N
XLogP4.47
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126260281
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274502
2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3124739
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011
(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126253285

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126274742) is (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is WANHUNHBNZVAKV-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-17-6-3-4-9-22(17)29-25(31)16-36-23-11-10-18(13-24(23)35-2)12-19(15-27)26(32)28-20-7-5-8-21(14-20)30(33)34/h3-14H,16H2,1-2H3,(H,28,32)(H,29,31)/b19-12-.
What are the key properties of (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 486.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126274742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).