2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid

C23H23F2NO3 — CID 54108143

IUPAC2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C)C=C(F)F)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23F2NO3/c1-15(2)23(22(27)28,16(3)12-21(24)25)20(14-26)17-8-7-11-19(13-17)29-18-9-5-4-6-10-18/h4-13,15-16,20H,1-3H3,(H,27,28)
InChIKeyNFFDIGJYLRZKSM-UHFFFAOYSA-N
MW399.44 g/mol
LogP6.23
Rot. Bonds8

About 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid

2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid (PubChem CID 54108143) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid
PubChem CID54108143
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C)C=C(F)F)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23F2NO3/c1-15(2)23(22(27)28,16(3)12-21(24)25)20(14-26)17-8-7-11-19(13-17)29-18-9-5-4-6-10-18/h4-13,15-16,20H,1-3H3,(H,27,28)
InChIKeyNFFDIGJYLRZKSM-UHFFFAOYSA-N
XLogP6.23
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
CID 54510508
5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
CID 88758293
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
CID 57060800
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
2-[3-(4-methoxyphenoxy)phenyl]propanenitrile
CID 165348028
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate
CID 124581490
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
1-(3-phenoxyphenyl)ethanol
CID 12882419
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid (CID 54108143) is 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid is CC(C)C(C(=O)O)(C(C)C=C(F)F)C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid?
The InChIKey is NFFDIGJYLRZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c1-15(2)23(22(27)28,16(3)12-21(24)25)20(14-26)17-8-7-11-19(13-17)29-18-9-5-4-6-10-18/h4-13,15-16,20H,1-3H3,(H,27,28).
What are the key properties of 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid?
2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid has a molecular weight of 399.44 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 54108143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).