(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid

C23H28FNO2 — CID 59031478

IUPAC(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC(C)C)cc2F)c(C)c1C)C(=O)O
InChIInChI=1S/C23H28FNO2/c1-12(2)25-18-8-9-19(21(24)11-18)22-16(6)14(4)20(15(5)17(22)7)10-13(3)23(26)27/h8-12,25H,1-7H3,(H,26,27)/b13-10+
InChIKeyCNCPDSQBOXOJCZ-JLHYYAGUSA-N
MW369.48 g/mol
LogP6.03
Rot. Bonds5

About (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031478) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031478
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC(C)C)cc2F)c(C)c1C)C(=O)O
InChIInChI=1S/C23H28FNO2/c1-12(2)25-18-8-9-19(21(24)11-18)22-16(6)14(4)20(15(5)17(22)7)10-13(3)23(26)27/h8-12,25H,1-7H3,(H,26,27)/b13-10+
InChIKeyCNCPDSQBOXOJCZ-JLHYYAGUSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.03
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-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid (CID 59031478) is (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(C)c(C)c(-c2ccc(NC(C)C)cc2F)c(C)c1C)C(=O)O.
What is the InChIKey of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is CNCPDSQBOXOJCZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-12(2)25-18-8-9-19(21(24)11-18)22-16(6)14(4)20(15(5)17(22)7)10-13(3)23(26)27/h8-12,25H,1-7H3,(H,26,27)/b13-10+.
What are the key properties of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 369.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).