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

C24H27F2NO2 — CID 59031333

IUPAC(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O
InChIInChI=1S/C24H27F2NO2/c1-4-16(24(28)29)13-20-14(2)23(26)21(15(3)22(20)25)17-9-11-19(12-10-17)27-18-7-5-6-8-18/h9-13,18,27H,4-8H2,1-3H3,(H,28,29)/b16-13+
InChIKeyBETHADASLJSRMG-DTQAZKPQSA-N
MW399.48 g/mol
LogP6.48
Rot. Bonds6

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

(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid (PubChem CID 59031333) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid
PubChem CID59031333
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O
InChIInChI=1S/C24H27F2NO2/c1-4-16(24(28)29)13-20-14(2)23(26)21(15(3)22(20)25)17-9-11-19(12-10-17)27-18-7-5-6-8-18/h9-13,18,27H,4-8H2,1-3H3,(H,28,29)/b16-13+
InChIKeyBETHADASLJSRMG-DTQAZKPQSA-N
XLogP6.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 56.48
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 (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid (CID 59031333) is (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid is CC/C(=C\c1c(C)c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c1F)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid?
The InChIKey is BETHADASLJSRMG-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-4-16(24(28)29)13-20-14(2)23(26)21(15(3)22(20)25)17-9-11-19(12-10-17)27-18-7-5-6-8-18/h9-13,18,27H,4-8H2,1-3H3,(H,28,29)/b16-13+.
What are the key properties of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid?
(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid has a molecular weight of 399.48 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 59031333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).