(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C20H18ClN3O5 — CID 55674794

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1N1CCCC1=O
InChIInChI=1S/C20H18ClN3O5/c1-29-18-8-6-14(12-17(18)23-10-2-3-20(23)26)22-19(25)9-5-13-4-7-15(21)16(11-13)24(27)28/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)/b9-5+
InChIKeyQAVHHXNVQBVVSV-WEVVVXLNSA-N
MW415.83 g/mol
LogP4.04
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55674794) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID55674794
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1N1CCCC1=O
InChIInChI=1S/C20H18ClN3O5/c1-29-18-8-6-14(12-17(18)23-10-2-3-20(23)26)22-19(25)9-5-13-4-7-15(21)16(11-13)24(27)28/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)/b9-5+
InChIKeyQAVHHXNVQBVVSV-WEVVVXLNSA-N
XLogP4.04
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(3-chlorophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55675011
2-chloro-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7687142
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7687075
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5055275
3,4-dichloro-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687099
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
CID 4995639
4-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 55692147
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24613482
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 55674794) is (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1N1CCCC1=O.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is QAVHHXNVQBVVSV-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-29-18-8-6-14(12-17(18)23-10-2-3-20(23)26)22-19(25)9-5-13-4-7-15(21)16(11-13)24(27)28/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)/b9-5+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 415.83 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).