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

C16H11ClF2N2O4 — CID 42993166

IUPAC(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H11ClF2N2O4/c17-13-9-11(5-6-14(13)25-16(18)19)20-15(22)7-4-10-2-1-3-12(8-10)21(23)24/h1-9,16H,(H,20,22)/b7-4+
InChIKeyFJQPOGXJJZFNNB-QPJJXVBHSA-N
MW368.72 g/mol
LogP4.50
Rot. Bonds6

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

(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 42993166) has the molecular formula C16H11ClF2N2O4 and a molecular weight of 368.72 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID42993166
Molecular FormulaC16H11ClF2N2O4
Molecular Weight368.72 g/mol
Exact Mass368.04
IUPAC Name(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H11ClF2N2O4/c17-13-9-11(5-6-14(13)25-16(18)19)20-15(22)7-4-10-2-1-3-12(8-10)21(23)24/h1-9,16H,(H,20,22)/b7-4+
InChIKeyFJQPOGXJJZFNNB-QPJJXVBHSA-N
XLogP4.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 54.50
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)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 953075
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7943114
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 42993166) is (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FJQPOGXJJZFNNB-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11ClF2N2O4/c17-13-9-11(5-6-14(13)25-16(18)19)20-15(22)7-4-10-2-1-3-12(8-10)21(23)24/h1-9,16H,(H,20,22)/b7-4+.
What are the key properties of (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 368.72 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42993166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).