methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

C32H39ClN2O3 — CID 67387356

IUPACmethyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H39ClN2O3/c1-21-18-24(32(36)37-3)19-22(2)31(21)38-20-28(23-10-6-4-7-11-23)30-27-12-8-5-9-13-29(27)34-35(30)26-16-14-25(33)15-17-26/h14-19,23,28H,4-13,20H2,1-3H3
InChIKeyTXVBUFWOUXXQBU-UHFFFAOYSA-N
MW535.13 g/mol
LogP7.94
Rot. Bonds7

About methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (PubChem CID 67387356) has the molecular formula C32H39ClN2O3 and a molecular weight of 535.13 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
PubChem CID67387356
Molecular FormulaC32H39ClN2O3
Molecular Weight535.13 g/mol
Exact Mass534.26
IUPAC Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H39ClN2O3/c1-21-18-24(32(36)37-3)19-22(2)31(21)38-20-28(23-10-6-4-7-11-23)30-27-12-8-5-9-13-29(27)34-35(30)26-16-14-25(33)15-17-26/h14-19,23,28H,4-13,20H2,1-3H3
InChIKeyTXVBUFWOUXXQBU-UHFFFAOYSA-N
XLogP7.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (CID 67387356) is methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The InChIKey is TXVBUFWOUXXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O3/c1-21-18-24(32(36)37-3)19-22(2)31(21)38-20-28(23-10-6-4-7-11-23)30-27-12-8-5-9-13-29(27)34-35(30)26-16-14-25(33)15-17-26/h14-19,23,28H,4-13,20H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate has a molecular weight of 535.13 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 67387356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).