[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate

C25H23ClN2O2 — CID 13106591

IUPAC[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2/c1-17(2)24(19-9-6-10-20(26)14-19)25(29)30-23(16-27)18-8-7-13-22(15-18)28-21-11-4-3-5-12-21/h3-15,17,23-24,28H,1-2H3
InChIKeyRUDMIJVYMAVJGP-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.63
Rot. Bonds7

About [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate

[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate (PubChem CID 13106591) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
PubChem CID13106591
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2/c1-17(2)24(19-9-6-10-20(26)14-19)25(29)30-23(16-27)18-8-7-13-22(15-18)28-21-11-4-3-5-12-21/h3-15,17,23-24,28H,1-2H3
InChIKeyRUDMIJVYMAVJGP-UHFFFAOYSA-N
XLogP6.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 13080308
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 13080317
[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13106627
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514

Frequently Asked Questions

What is the IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate (CID 13106591) is [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1)c1cccc(Cl)c1.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate?
The InChIKey is RUDMIJVYMAVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17(2)24(19-9-6-10-20(26)14-19)25(29)30-23(16-27)18-8-7-13-22(15-18)28-21-11-4-3-5-12-21/h3-15,17,23-24,28H,1-2H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate?
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate has a molecular weight of 418.92 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 13106591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).