[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

C24H29Cl2NO2 — CID 175673325

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H29Cl2NO2/c1-15(2)18-12-11-16(3)13-22(18)29-23(28)14-17-7-4-5-10-21(17)27-24-19(25)8-6-9-20(24)26/h4-10,15-16,18,22,27H,11-14H2,1-3H3/t16-,18+,22-/m1/s1
InChIKeyWKRTXTQJACFTOV-TVTNDZMWSA-N
MW434.41 g/mol
LogP7.28
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 175673325) has the molecular formula C24H29Cl2NO2 and a molecular weight of 434.41 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID175673325
Molecular FormulaC24H29Cl2NO2
Molecular Weight434.41 g/mol
Exact Mass433.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H29Cl2NO2/c1-15(2)18-12-11-16(3)13-22(18)29-23(28)14-17-7-4-5-10-21(17)27-24-19(25)8-6-9-20(24)26/h4-10,15-16,18,22,27H,11-14H2,1-3H3/t16-,18+,22-/m1/s1
InChIKeyWKRTXTQJACFTOV-TVTNDZMWSA-N
XLogP7.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate 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-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2358301
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 25361503
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 175673325) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is WKRTXTQJACFTOV-TVTNDZMWSA-N. The full InChI is InChI=1S/C24H29Cl2NO2/c1-15(2)18-12-11-16(3)13-22(18)29-23(28)14-17-7-4-5-10-21(17)27-24-19(25)8-6-9-20(24)26/h4-10,15-16,18,22,27H,11-14H2,1-3H3/t16-,18+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 434.41 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 175673325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).