(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C24H16ClFN4O5 — CID 126382985

IUPAC(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)ccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClFN4O5/c25-17-8-9-22(35-14-23(31)29-21-7-2-1-6-20(21)26)15(11-17)10-16(13-27)24(32)28-18-4-3-5-19(12-18)30(33)34/h1-12H,14H2,(H,28,32)(H,29,31)/b16-10-
InChIKeyOUUBWYXRCLTLEG-YBEGLDIGSA-N
MW494.87 g/mol
LogP4.95
Rot. Bonds8

About (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126382985) has the molecular formula C24H16ClFN4O5 and a molecular weight of 494.87 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126382985
Molecular FormulaC24H16ClFN4O5
Molecular Weight494.87 g/mol
Exact Mass494.08
IUPAC Name(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)ccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClFN4O5/c25-17-8-9-22(35-14-23(31)29-21-7-2-1-6-20(21)26)15(11-17)10-16(13-27)24(32)28-18-4-3-5-19(12-18)30(33)34/h1-12H,14H2,(H,28,32)(H,29,31)/b16-10-
InChIKeyOUUBWYXRCLTLEG-YBEGLDIGSA-N
XLogP4.95
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.87
LogP ≤ 54.95
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

(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 4267221
(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126269666
(E)-3-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126273717
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274742
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126382985) is (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/c1cc(Cl)ccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is OUUBWYXRCLTLEG-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H16ClFN4O5/c25-17-8-9-22(35-14-23(31)29-21-7-2-1-6-20(21)26)15(11-17)10-16(13-27)24(32)28-18-4-3-5-19(12-18)30(33)34/h1-12H,14H2,(H,28,32)(H,29,31)/b16-10-.
What are the key properties of (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 494.87 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126382985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).