5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid

C24H25Cl2NO3 — CID 54510508

IUPAC5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCc1ccc(Oc2cccc(C(C#N)C(C(=O)O)(C(C)C)C(C)C=C(Cl)Cl)c2)cc1
InChIInChI=1S/C24H25Cl2NO3/c1-15(2)24(23(28)29,17(4)12-22(25)26)21(14-27)18-6-5-7-20(13-18)30-19-10-8-16(3)9-11-19/h5-13,15,17,21H,1-4H3,(H,28,29)
InChIKeyYITRYXBJYCKDIU-UHFFFAOYSA-N
MW446.37 g/mol
LogP7.08
Rot. Bonds8

About 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid

5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid (PubChem CID 54510508) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
PubChem CID54510508
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCc1ccc(Oc2cccc(C(C#N)C(C(=O)O)(C(C)C)C(C)C=C(Cl)Cl)c2)cc1
InChIInChI=1S/C24H25Cl2NO3/c1-15(2)24(23(28)29,17(4)12-22(25)26)21(14-27)18-6-5-7-20(13-18)30-19-10-8-16(3)9-11-19/h5-13,15,17,21H,1-4H3,(H,28,29)
InChIKeyYITRYXBJYCKDIU-UHFFFAOYSA-N
XLogP7.08
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
CID 57060800
5-chloro-2-[cyano-(3-phenoxyphenyl)methyl]-3,3-dimethyl-2-propan-2-ylhex-4-enoic acid
CID 88758293
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
CID 20568944
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
CID 13344944
[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
2-[3-(4-methoxyphenoxy)phenyl]propanenitrile
CID 165348028
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid (CID 54510508) is 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid is Cc1ccc(Oc2cccc(C(C#N)C(C(=O)O)(C(C)C)C(C)C=C(Cl)Cl)c2)cc1.
What is the InChIKey of 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The InChIKey is YITRYXBJYCKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-15(2)24(23(28)29,17(4)12-22(25)26)21(14-27)18-6-5-7-20(13-18)30-19-10-8-16(3)9-11-19/h5-13,15,17,21H,1-4H3,(H,28,29).
What are the key properties of 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid has a molecular weight of 446.37 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-2-[cyano-[3-(4-methylphenoxy)phenyl]methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 54510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).