[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone

C24H22ClF2N3O2 — CID 143241599

IUPAC[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
SMILESCc1ccc(/C(N)=C/NCCO)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C24H22ClF2N3O2/c1-14-2-3-15(22(28)13-29-8-9-31)10-19(14)24(32)18-6-5-17(12-20(18)25)30-23-7-4-16(26)11-21(23)27/h2-7,10-13,29-31H,8-9,28H2,1H3/b22-13-
InChIKeyWLAHPFUBUXUWOJ-XKZIYDEJSA-N
MW457.91 g/mol
LogP4.74
Rot. Bonds8

About [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone

[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone (PubChem CID 143241599) has the molecular formula C24H22ClF2N3O2 and a molecular weight of 457.91 g/mol. Its IUPAC name is [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone.

Molecular Properties

Compound Name[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
PubChem CID143241599
Molecular FormulaC24H22ClF2N3O2
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
SMILESCc1ccc(/C(N)=C/NCCO)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C24H22ClF2N3O2/c1-14-2-3-15(22(28)13-29-8-9-31)10-19(14)24(32)18-6-5-17(12-20(18)25)30-23-7-4-16(26)11-21(23)27/h2-7,10-13,29-31H,8-9,28H2,1H3/b22-13-
InChIKeyWLAHPFUBUXUWOJ-XKZIYDEJSA-N
XLogP4.74
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
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
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
3-[4-(2,4-difluoroanilino)benzoyl]-N-(2-fluoroethyl)-4-methylbenzamide
CID 58677526
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
CID 58677585

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone?
The IUPAC name of [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone (CID 143241599) is [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone.
What is the SMILES notation for [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone?
The canonical SMILES for [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone is Cc1ccc(/C(N)=C/NCCO)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone?
The InChIKey is WLAHPFUBUXUWOJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H22ClF2N3O2/c1-14-2-3-15(22(28)13-29-8-9-31)10-19(14)24(32)18-6-5-17(12-20(18)25)30-23-7-4-16(26)11-21(23)27/h2-7,10-13,29-31H,8-9,28H2,1H3/b22-13-.
What are the key properties of [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone?
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone has a molecular weight of 457.91 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone is sourced from PubChem (CID 143241599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).