methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate

C24H27Cl2NO3 — CID 67373341

IUPACmethyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)ccc2Cl)CCC(C)(C)CC1
InChIInChI=1S/C24H27Cl2NO3/c1-23(2)10-12-24(13-11-23,22(29)30-3)27-21(28)15-18-14-17(6-9-20(18)26)16-4-7-19(25)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,27,28)
InChIKeyITDKVAUSLFWTIZ-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.83
Rot. Bonds5

About methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate

methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 67373341) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate
PubChem CID67373341
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Namemethyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)ccc2Cl)CCC(C)(C)CC1
InChIInChI=1S/C24H27Cl2NO3/c1-23(2)10-12-24(13-11-23,22(29)30-3)27-21(28)15-18-14-17(6-9-20(18)26)16-4-7-19(25)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,27,28)
InChIKeyITDKVAUSLFWTIZ-UHFFFAOYSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate (CID 67373341) is methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)ccc2Cl)CCC(C)(C)CC1.
What is the InChIKey of methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is ITDKVAUSLFWTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-23(2)10-12-24(13-11-23,22(29)30-3)27-21(28)15-18-14-17(6-9-20(18)26)16-4-7-19(25)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,27,28).
What are the key properties of methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate?
methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 448.39 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67373341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).