(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

C23H25F2NO2 — CID 59031232

IUPAC(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O
InChIInChI=1S/C23H25F2NO2/c1-13(23(27)28)12-19-14(2)22(25)20(15(3)21(19)24)16-8-10-18(11-9-16)26-17-6-4-5-7-17/h8-12,17,26H,4-7H2,1-3H3,(H,27,28)/b13-12+
InChIKeyZYJIUJAWSSIOST-OUKQBFOZSA-N
MW385.45 g/mol
LogP6.09
Rot. Bonds5

About (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031232) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031232
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O
InChIInChI=1S/C23H25F2NO2/c1-13(23(27)28)12-19-14(2)22(25)20(15(3)21(19)24)16-8-10-18(11-9-16)26-17-6-4-5-7-17/h8-12,17,26H,4-7H2,1-3H3,(H,27,28)/b13-12+
InChIKeyZYJIUJAWSSIOST-OUKQBFOZSA-N
XLogP6.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031232) is (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O.
What is the InChIKey of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is ZYJIUJAWSSIOST-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-13(23(27)28)12-19-14(2)22(25)20(15(3)21(19)24)16-8-10-18(11-9-16)26-17-6-4-5-7-17/h8-12,17,26H,4-7H2,1-3H3,(H,27,28)/b13-12+.
What are the key properties of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 385.45 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).