(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide

C17H13ClF2N2O4 — CID 2323671

IUPAC(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+
InChIKeyPJDTXKXYVQXBSD-FPYGCLRLSA-N
MW382.75 g/mol
LogP4.18
Rot. Bonds7

About (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide (PubChem CID 2323671) has the molecular formula C17H13ClF2N2O4 and a molecular weight of 382.75 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
PubChem CID2323671
Molecular FormulaC17H13ClF2N2O4
Molecular Weight382.75 g/mol
Exact Mass382.05
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+
InChIKeyPJDTXKXYVQXBSD-FPYGCLRLSA-N
XLogP4.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide (CID 2323671) is (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide?
The InChIKey is PJDTXKXYVQXBSD-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H13ClF2N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide has a molecular weight of 382.75 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 2323671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).