methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate

C23H26ClNO4 — CID 90273004

IUPACmethyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC2CCC(C(=O)NCc3ccccc3)CC2)c1C
InChIInChI=1S/C23H26ClNO4/c1-15-20(23(27)28-2)12-18(24)13-21(15)29-19-10-8-17(9-11-19)22(26)25-14-16-6-4-3-5-7-16/h3-7,12-13,17,19H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyRXVSKGQNXCETNE-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.69
Rot. Bonds6

About methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate

methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate (PubChem CID 90273004) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate
PubChem CID90273004
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Namemethyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC2CCC(C(=O)NCc3ccccc3)CC2)c1C
InChIInChI=1S/C23H26ClNO4/c1-15-20(23(27)28-2)12-18(24)13-21(15)29-19-10-8-17(9-11-19)22(26)25-14-16-6-4-3-5-7-16/h3-7,12-13,17,19H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyRXVSKGQNXCETNE-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzylcyclobutanecarboxamide
CID 730128
1-N-benzyl-4-N-(5-chloro-2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147946
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
N-benzylcyclopentanecarboxamide
CID 835634
methyl 6-[4-(benzylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 133432193
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
N-benzylpiperidine-4-carboxamide
CID 3868064
N-benzyl-1-(3,5-dichlorobenzoyl)piperidine-4-carboxamide
CID 41305444
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate?
The IUPAC name of methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate (CID 90273004) is methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate.
What is the SMILES notation for methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate?
The canonical SMILES for methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate is COC(=O)c1cc(Cl)cc(OC2CCC(C(=O)NCc3ccccc3)CC2)c1C.
What is the InChIKey of methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate?
The InChIKey is RXVSKGQNXCETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-15-20(23(27)28-2)12-18(24)13-21(15)29-19-10-8-17(9-11-19)22(26)25-14-16-6-4-3-5-7-16/h3-7,12-13,17,19H,8-11,14H2,1-2H3,(H,25,26).
What are the key properties of methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate?
methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate has a molecular weight of 415.92 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate is sourced from PubChem (CID 90273004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).