methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate

C35H42ClNO6 — CID 24823128

IUPACmethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1
InChIInChI=1S/C35H42ClNO6/c1-35(2,3)43-34(40)37(23-31(38)27-9-8-10-28(36)21-27)20-19-24-13-15-25(16-14-24)26-17-18-30(33(39)41-4)32(22-26)42-29-11-6-5-7-12-29/h8-10,13-18,21-22,29,31,38H,5-7,11-12,19-20,23H2,1-4H3/t31-/m0/s1
InChIKeyKXPAOBTZDWJZDK-HKBQPEDESA-N
MW608.18 g/mol
LogP8.02
Rot. Bonds10

About methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate

methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate (PubChem CID 24823128) has the molecular formula C35H42ClNO6 and a molecular weight of 608.18 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate
PubChem CID24823128
Molecular FormulaC35H42ClNO6
Molecular Weight608.18 g/mol
Exact Mass607.27
IUPAC Namemethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1
InChIInChI=1S/C35H42ClNO6/c1-35(2,3)43-34(40)37(23-31(38)27-9-8-10-28(36)21-27)20-19-24-13-15-25(16-14-24)26-17-18-30(33(39)41-4)32(22-26)42-29-11-6-5-7-12-29/h8-10,13-18,21-22,29,31,38H,5-7,11-12,19-20,23H2,1-4H3/t31-/m0/s1
InChIKeyKXPAOBTZDWJZDK-HKBQPEDESA-N
XLogP8.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.18
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate?
The IUPAC name of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate (CID 24823128) is methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate?
The canonical SMILES for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1.
What is the InChIKey of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate?
The InChIKey is KXPAOBTZDWJZDK-HKBQPEDESA-N. The full InChI is InChI=1S/C35H42ClNO6/c1-35(2,3)43-34(40)37(23-31(38)27-9-8-10-28(36)21-27)20-19-24-13-15-25(16-14-24)26-17-18-30(33(39)41-4)32(22-26)42-29-11-6-5-7-12-29/h8-10,13-18,21-22,29,31,38H,5-7,11-12,19-20,23H2,1-4H3/t31-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate?
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate has a molecular weight of 608.18 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoate is sourced from PubChem (CID 24823128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).