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

C18H16F2N2O5 — CID 6305556

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1
InChIInChI=1S/C18H16F2N2O5/c1-26-15-6-2-12(3-7-15)11-21-17(23)9-4-13-10-14(22(24)25)5-8-16(13)27-18(19)20/h2-10,18H,11H2,1H3,(H,21,23)/b9-4+
InChIKeyFZNRUWFUDXBDNK-RUDMXATFSA-N
MW378.33 g/mol
LogP3.53
Rot. Bonds8

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

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 6305556) has the molecular formula C18H16F2N2O5 and a molecular weight of 378.33 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID6305556
Molecular FormulaC18H16F2N2O5
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1
InChIInChI=1S/C18H16F2N2O5/c1-26-15-6-2-12(3-7-15)11-21-17(23)9-4-13-10-14(22(24)25)5-8-16(13)27-18(19)20/h2-10,18H,11H2,1H3,(H,21,23)/b9-4+
InChIKeyFZNRUWFUDXBDNK-RUDMXATFSA-N
XLogP3.53
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 6305556) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is FZNRUWFUDXBDNK-RUDMXATFSA-N. The full InChI is InChI=1S/C18H16F2N2O5/c1-26-15-6-2-12(3-7-15)11-21-17(23)9-4-13-10-14(22(24)25)5-8-16(13)27-18(19)20/h2-10,18H,11H2,1H3,(H,21,23)/b9-4+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 378.33 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).