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

C25H28F2N2O3 — CID 59031504

IUPAC2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
SMILESCC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)NCC(=O)O)c(C)c2F)cc1
InChIInChI=1S/C25H28F2N2O3/c1-14(2)10-11-28-19-8-6-18(7-9-19)22-17(5)23(26)20(16(4)24(22)27)12-15(3)25(32)29-13-21(30)31/h6-10,12,28H,11,13H2,1-5H3,(H,29,32)(H,30,31)/b15-12+
InChIKeyIZDKFVQJFQWSPQ-NTCAYCPXSA-N
MW442.51 g/mol
LogP5.23
Rot. Bonds8

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

2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid (PubChem CID 59031504) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
PubChem CID59031504
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
SMILESCC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)NCC(=O)O)c(C)c2F)cc1
InChIInChI=1S/C25H28F2N2O3/c1-14(2)10-11-28-19-8-6-18(7-9-19)22-17(5)23(26)20(16(4)24(22)27)12-15(3)25(32)29-13-21(30)31/h6-10,12,28H,11,13H2,1-5H3,(H,29,32)(H,30,31)/b15-12+
InChIKeyIZDKFVQJFQWSPQ-NTCAYCPXSA-N
XLogP5.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid (CID 59031504) is 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid is CC(C)=CCNc1ccc(-c2c(C)c(F)c(/C=C(\C)C(=O)NCC(=O)O)c(C)c2F)cc1.
What is the InChIKey of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The InChIKey is IZDKFVQJFQWSPQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-14(2)10-11-28-19-8-6-18(7-9-19)22-17(5)23(26)20(16(4)24(22)27)12-15(3)25(32)29-13-21(30)31/h6-10,12,28H,11,13H2,1-5H3,(H,29,32)(H,30,31)/b15-12+.
What are the key properties of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid has a molecular weight of 442.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 59031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).