5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid

C25H28ClNO3 — CID 88758293

IUPAC5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29)
InChIKeyCSXRHKUSSCBFBW-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.98
Rot. Bonds8

About 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid

5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid (PubChem CID 88758293) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid.

Molecular Properties

Compound Name5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
PubChem CID88758293
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
SMILESCC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29)
InChIKeyCSXRHKUSSCBFBW-UHFFFAOYSA-N
XLogP6.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-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

2-[cyano-(3-phenoxyphenyl)methyl]-5,5-difluoro-3-methyl-2-propan-2-ylpent-4-enoic acid
CID 54108143
5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
CID 54510508
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
(2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid
CID 56996237
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
CID 88634803
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88687128
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
CID 20568944
1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54254514
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The IUPAC name of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid (CID 88758293) is 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid.
What is the SMILES notation for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The canonical SMILES for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid is CC(Cl)=CC(C)(C)C(C(=O)O)(C(C)C)C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
The InChIKey is CSXRHKUSSCBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-17(2)25(23(28)29,24(4,5)15-18(3)26)22(16-27)19-10-9-13-21(14-19)30-20-11-7-6-8-12-20/h6-15,17,22H,1-5H3,(H,28,29).
What are the key properties of 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid?
5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid has a molecular weight of 425.96 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid is sourced from PubChem (CID 88758293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).