3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide

C19H16F4N2O5 — CID 55876329

IUPAC3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F4N2O5/c1-11(13-3-2-4-14(9-13)25(27)28)24-17(26)8-6-12-5-7-15(29-18(20)21)10-16(12)30-19(22)23/h2-11,18-19H,1H3,(H,24,26)
InChIKeyRTWVQSAMZZBOPF-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.69
Rot. Bonds9

About 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide

3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 55876329) has the molecular formula C19H16F4N2O5 and a molecular weight of 428.34 g/mol. Its IUPAC name is 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
PubChem CID55876329
Molecular FormulaC19H16F4N2O5
Molecular Weight428.34 g/mol
Exact Mass428.10
IUPAC Name3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F4N2O5/c1-11(13-3-2-4-14(9-13)25(27)28)24-17(26)8-6-12-5-7-15(29-18(20)21)10-16(12)30-19(22)23/h2-11,18-19H,1H3,(H,24,26)
InChIKeyRTWVQSAMZZBOPF-UHFFFAOYSA-N
XLogP4.69
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.69
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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Related Compounds

2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46476803
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 134030701
(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
CID 94117441
N-[1-(3-nitrophenyl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 55876472
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 20744202
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 953075
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide (CID 55876329) is 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide is CC(NC(=O)C=Cc1ccc(OC(F)F)cc1OC(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?
The InChIKey is RTWVQSAMZZBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O5/c1-11(13-3-2-4-14(9-13)25(27)28)24-17(26)8-6-12-5-7-15(29-18(20)21)10-16(12)30-19(22)23/h2-11,18-19H,1H3,(H,24,26).
What are the key properties of 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?
3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 428.34 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55876329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).