(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide

C18H15ClF2N2O4 — CID 24644491

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15ClF2N2O4/c19-15-7-3-13(11-16(15)23(25)26)4-8-17(24)22-10-9-12-1-5-14(6-2-12)27-18(20)21/h1-8,11,18H,9-10H2,(H,22,24)/b8-4+
InChIKeyCASPPDHZAUDNEB-XBXARRHUSA-N
MW396.78 g/mol
LogP4.22
Rot. Bonds8

About (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide (PubChem CID 24644491) has the molecular formula C18H15ClF2N2O4 and a molecular weight of 396.78 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
PubChem CID24644491
Molecular FormulaC18H15ClF2N2O4
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15ClF2N2O4/c19-15-7-3-13(11-16(15)23(25)26)4-8-17(24)22-10-9-12-1-5-14(6-2-12)27-18(20)21/h1-8,11,18H,9-10H2,(H,22,24)/b8-4+
InChIKeyCASPPDHZAUDNEB-XBXARRHUSA-N
XLogP4.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 7613581
3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
CID 55597545
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7613519
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509492
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286165
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide (CID 24644491) is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide?
The InChIKey is CASPPDHZAUDNEB-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4/c19-15-7-3-13(11-16(15)23(25)26)4-8-17(24)22-10-9-12-1-5-14(6-2-12)27-18(20)21/h1-8,11,18H,9-10H2,(H,22,24)/b8-4+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide has a molecular weight of 396.78 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 24644491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).