4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide

C22H18Cl2F2N2O3 — CID 67314035

IUPAC4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide
SMILESNC(=O)C1C=CC(Cl)(CCO)C(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)=C1
InChIInChI=1S/C22H18Cl2F2N2O3/c23-17-11-14(28-19-4-1-13(25)10-18(19)26)2-3-15(17)20(30)16-9-12(21(27)31)5-6-22(16,24)7-8-29/h1-6,9-12,28-29H,7-8H2,(H2,27,31)
InChIKeyJXHNWIBZGAZTIP-UHFFFAOYSA-N
MW467.30 g/mol
LogP4.50
Rot. Bonds7

About 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide

4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide (PubChem CID 67314035) has the molecular formula C22H18Cl2F2N2O3 and a molecular weight of 467.30 g/mol. Its IUPAC name is 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide
PubChem CID67314035
Molecular FormulaC22H18Cl2F2N2O3
Molecular Weight467.30 g/mol
Exact Mass466.07
IUPAC Name4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide
SMILESNC(=O)C1C=CC(Cl)(CCO)C(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)=C1
InChIInChI=1S/C22H18Cl2F2N2O3/c23-17-11-14(28-19-4-1-13(25)10-18(19)26)2-3-15(17)20(30)16-9-12(21(27)31)5-6-22(16,24)7-8-29/h1-6,9-12,28-29H,7-8H2,(H2,27,31)
InChIKeyJXHNWIBZGAZTIP-UHFFFAOYSA-N
XLogP4.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
CID 58677687
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
CID 89061321
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide
CID 87928352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide (CID 67314035) is 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide is NC(=O)C1C=CC(Cl)(CCO)C(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)=C1.
What is the InChIKey of 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide?
The InChIKey is JXHNWIBZGAZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N2O3/c23-17-11-14(28-19-4-1-13(25)10-18(19)26)2-3-15(17)20(30)16-9-12(21(27)31)5-6-22(16,24)7-8-29/h1-6,9-12,28-29H,7-8H2,(H2,27,31).
What are the key properties of 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide?
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide has a molecular weight of 467.30 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 67314035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).