N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

C23H25ClFNO2 — CID 123738967

IUPACN-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C(=O)C=Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)cc1C
InChIInChI=1S/C23H25ClFNO2/c1-14-6-7-16(12-15(14)2)20(27)11-9-18-19(24)10-8-17(21(18)25)13-26-22(28)23(3,4)5/h6-12H,13H2,1-5H3,(H,26,28)
InChIKeyCDKPQUCKFSMQEA-UHFFFAOYSA-N
MW401.91 g/mol
LogP5.65
Rot. Bonds5

About N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 123738967) has the molecular formula C23H25ClFNO2 and a molecular weight of 401.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
PubChem CID123738967
Molecular FormulaC23H25ClFNO2
Molecular Weight401.91 g/mol
Exact Mass401.16
IUPAC NameN-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C(=O)C=Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)cc1C
InChIInChI=1S/C23H25ClFNO2/c1-14-6-7-16(12-15(14)2)20(27)11-9-18-19(24)10-8-17(21(18)25)13-26-22(28)23(3,4)5/h6-12H,13H2,1-5H3,(H,26,28)
InChIKeyCDKPQUCKFSMQEA-UHFFFAOYSA-N
XLogP5.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.65
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

tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
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(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
2-(3-chloro-2-fluorophenyl)-1-(3,4-dimethylphenyl)ethanone
CID 82802493
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038367
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (CID 123738967) is N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is Cc1ccc(C(=O)C=Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)cc1C.
What is the InChIKey of N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is CDKPQUCKFSMQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO2/c1-14-6-7-16(12-15(14)2)20(27)11-9-18-19(24)10-8-17(21(18)25)13-26-22(28)23(3,4)5/h6-12H,13H2,1-5H3,(H,26,28).
What are the key properties of N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 401.91 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123738967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).