(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide

C20H22FNO — CID 99996485

IUPAC(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H22FNO/c1-4-19(17-9-5-14(2)15(3)13-17)22-20(23)12-8-16-6-10-18(21)11-7-16/h5-13,19H,4H2,1-3H3,(H,22,23)/b12-8+/t19-/m0/s1
InChIKeyBVPZVRCDSWOJAL-BEBFYNPSSA-N
MW311.40 g/mol
LogP4.72
Rot. Bonds5

About (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 99996485) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID99996485
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H22FNO/c1-4-19(17-9-5-14(2)15(3)13-17)22-20(23)12-8-16-6-10-18(21)11-7-16/h5-13,19H,4H2,1-3H3,(H,22,23)/b12-8+/t19-/m0/s1
InChIKeyBVPZVRCDSWOJAL-BEBFYNPSSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
(E)-3-(4-tert-butylphenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]prop-2-enamide
CID 133209856
(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 100701224
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
CID 160591430
3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide
CID 72687764
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 133161398
(E)-3-(4-fluorophenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 133217649

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide (CID 99996485) is (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide is CC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is BVPZVRCDSWOJAL-BEBFYNPSSA-N. The full InChI is InChI=1S/C20H22FNO/c1-4-19(17-9-5-14(2)15(3)13-17)22-20(23)12-8-16-6-10-18(21)11-7-16/h5-13,19H,4H2,1-3H3,(H,22,23)/b12-8+/t19-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 311.40 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 99996485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).