(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid

C23H25F2NO2 — CID 59031331

IUPAC(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)O)c(C)c2F)cc1
InChIInChI=1S/C23H25F2NO2/c1-13(2)10-11-26-18-8-6-17(7-9-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(27)28/h6-10,12,26H,11H2,1-5H3,(H,27,28)/b14-12+
InChIKeyXJXLCEQGCVEQBB-WYMLVPIESA-N
MW385.45 g/mol
LogP6.11
Rot. Bonds6

About (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 59031331) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID59031331
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)O)c(C)c2F)cc1
InChIInChI=1S/C23H25F2NO2/c1-13(2)10-11-26-18-8-6-17(7-9-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(27)28/h6-10,12,26H,11H2,1-5H3,(H,27,28)/b14-12+
InChIKeyXJXLCEQGCVEQBB-WYMLVPIESA-N
XLogP6.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid (CID 59031331) is (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid is CC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)O)c(C)c2F)cc1.
What is the InChIKey of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is XJXLCEQGCVEQBB-WYMLVPIESA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-13(2)10-11-26-18-8-6-17(7-9-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(27)28/h6-10,12,26H,11H2,1-5H3,(H,27,28)/b14-12+.
What are the key properties of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 385.45 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).