benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane

C47H53Cl3N2O10 — CID 161312996

IUPACbenzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane
SMILESC.CC(Cl)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CC(OC(=O)c1ccccc1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.O=C(O)c1ccccc1
InChIInChI=1S/C23H24ClNO5.C16H19Cl2NO3.C7H6O2.CH4/c1-16(29-21(27)17-10-4-3-5-11-17)30-22(28)25(2)23(15-9-8-14-20(23)26)18-12-6-7-13-19(18)24;1-11(17)22-15(21)19(2)16(10-6-5-9-14(16)20)12-7-3-4-8-13(12)18;8-7(9)6-4-2-1-3-5-6;/h3-7,10-13,16H,8-9,14-15H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;1-5H,(H,8,9);1H4/t16?,23-;11?,16-;;/m00../s1
InChIKeyVJDDFTQEBUYPIT-LHAFADCYSA-N
MW912.30 g/mol
LogP11.30
Rot. Bonds9

About benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane

benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane (PubChem CID 161312996) has the molecular formula C47H53Cl3N2O10 and a molecular weight of 912.30 g/mol. Its IUPAC name is benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane.

Molecular Properties

Compound Namebenzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane
PubChem CID161312996
Molecular FormulaC47H53Cl3N2O10
Molecular Weight912.30 g/mol
Exact Mass910.28
IUPAC Namebenzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane
SMILESC.CC(Cl)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CC(OC(=O)c1ccccc1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.O=C(O)c1ccccc1
InChIInChI=1S/C23H24ClNO5.C16H19Cl2NO3.C7H6O2.CH4/c1-16(29-21(27)17-10-4-3-5-11-17)30-22(28)25(2)23(15-9-8-14-20(23)26)18-12-6-7-13-19(18)24;1-11(17)22-15(21)19(2)16(10-6-5-9-14(16)20)12-7-3-4-8-13(12)18;8-7(9)6-4-2-1-3-5-6;/h3-7,10-13,16H,8-9,14-15H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;1-5H,(H,8,9);1H4/t16?,23-;11?,16-;;/m00../s1
InChIKeyVJDDFTQEBUYPIT-LHAFADCYSA-N
XLogP11.30
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.30
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane?
The IUPAC name of benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane (CID 161312996) is benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane.
What is the SMILES notation for benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane?
The canonical SMILES for benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane is C.CC(Cl)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CC(OC(=O)c1ccccc1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane?
The InChIKey is VJDDFTQEBUYPIT-LHAFADCYSA-N. The full InChI is InChI=1S/C23H24ClNO5.C16H19Cl2NO3.C7H6O2.CH4/c1-16(29-21(27)17-10-4-3-5-11-17)30-22(28)25(2)23(15-9-8-14-20(23)26)18-12-6-7-13-19(18)24;1-11(17)22-15(21)19(2)16(10-6-5-9-14(16)20)12-7-3-4-8-13(12)18;8-7(9)6-4-2-1-3-5-6;/h3-7,10-13,16H,8-9,14-15H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;1-5H,(H,8,9);1H4/t16?,23-;11?,16-;;/m00../s1.
What are the key properties of benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane?
benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane has a molecular weight of 912.30 g/mol, XLogP of 11.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane is sourced from PubChem (CID 161312996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).