(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

C20H21Cl2NO2 — CID 110175929

IUPAC(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(O)c1ccccc1
InChIInChI=1S/C20H21Cl2NO2/c1-14(20(25)16-5-3-2-4-6-16)23-12-11-17(24)9-7-15-8-10-18(21)19(22)13-15/h2-10,13-14,20,23,25H,11-12H2,1H3/b9-7+
InChIKeySFXGIMCPVKEWLT-VQHVLOKHSA-N
MW378.30 g/mol
LogP4.68
Rot. Bonds8

About (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (PubChem CID 110175929) has the molecular formula C20H21Cl2NO2 and a molecular weight of 378.30 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
PubChem CID110175929
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.30 g/mol
Exact Mass377.09
IUPAC Name(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(O)c1ccccc1
InChIInChI=1S/C20H21Cl2NO2/c1-14(20(25)16-5-3-2-4-6-16)23-12-11-17(24)9-7-15-8-10-18(21)19(22)13-15/h2-10,13-14,20,23,25H,11-12H2,1H3/b9-7+
InChIKeySFXGIMCPVKEWLT-VQHVLOKHSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one with MolForge

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Related Compounds

(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
CID 110176177
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
CID 110176514
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride
CID 122190812
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (CID 110175929) is (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is CC(NCCC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(O)c1ccccc1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The InChIKey is SFXGIMCPVKEWLT-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21Cl2NO2/c1-14(20(25)16-5-3-2-4-6-16)23-12-11-17(24)9-7-15-8-10-18(21)19(22)13-15/h2-10,13-14,20,23,25H,11-12H2,1H3/b9-7+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one has a molecular weight of 378.30 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is sourced from PubChem (CID 110175929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).