(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide

C20H21F2NO2 — CID 7958328

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
SMILESC[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO2/c1-15(7-8-16-5-3-2-4-6-16)23-19(24)14-11-17-9-12-18(13-10-17)25-20(21)22/h2-6,9-15,20H,7-8H2,1H3,(H,23,24)/b14-11+/t15-/m1/s1
InChIKeyVEXASCGMBSLGQO-ATGUSINASA-N
MW345.39 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide (PubChem CID 7958328) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
PubChem CID7958328
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
SMILESC[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO2/c1-15(7-8-16-5-3-2-4-6-16)23-19(24)14-11-17-9-12-18(13-10-17)25-20(21)22/h2-6,9-15,20H,7-8H2,1H3,(H,23,24)/b14-11+/t15-/m1/s1
InChIKeyVEXASCGMBSLGQO-ATGUSINASA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
(E)-3-[4-(methanesulfonamido)phenyl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51333617
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
(2S)-2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-N-propylpropanamide
CID 7993031
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide (CID 7958328) is (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide is C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is VEXASCGMBSLGQO-ATGUSINASA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-15(7-8-16-5-3-2-4-6-16)23-19(24)14-11-17-9-12-18(13-10-17)25-20(21)22/h2-6,9-15,20H,7-8H2,1H3,(H,23,24)/b14-11+/t15-/m1/s1.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 345.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 7958328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).