4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C25H22F2N2O3 — CID 42947503

IUPAC4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-28-24(31)20-10-7-17(8-11-20)9-16-22(30)29-23(18-5-3-2-4-6-18)19-12-14-21(15-13-19)32-25(26)27/h2-16,23,25H,1H3,(H,28,31)(H,29,30)/b16-9+
InChIKeyZSFTVJAXDWGZDA-CXUHLZMHSA-N
MW436.46 g/mol
LogP4.57
Rot. Bonds8

About 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 42947503) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID42947503
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C25H22F2N2O3/c1-28-24(31)20-10-7-17(8-11-20)9-16-22(30)29-23(18-5-3-2-4-6-18)19-12-14-21(15-13-19)32-25(26)27/h2-16,23,25H,1H3,(H,28,31)(H,29,30)/b16-9+
InChIKeyZSFTVJAXDWGZDA-CXUHLZMHSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 132972832
N'-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-methylbenzohydrazide
CID 4813315
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 7958328
(E)-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947102
(E)-N-[(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 132760659
(E)-N-[(R)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947103
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032
(E)-3-(4-chlorophenyl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43915668
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 42947503) is 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ZSFTVJAXDWGZDA-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-28-24(31)20-10-7-17(8-11-20)9-16-22(30)29-23(18-5-3-2-4-6-18)19-12-14-21(15-13-19)32-25(26)27/h2-16,23,25H,1H3,(H,28,31)(H,29,30)/b16-9+.
What are the key properties of 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 436.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 42947503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).