[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate

C52H48O3 — CID 46184796

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
SMILESCOc1ccc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C52H48O3/c1-34(2)41-31-29-35(3)33-44(41)55-52(53)51-48(40-26-15-8-16-27-40)46(38-22-11-6-12-23-38)45(37-20-9-5-10-21-37)47(39-24-13-7-14-25-39)50(51)49-42-28-18-17-19-36(42)30-32-43(49)54-4/h5-28,30,32,34-35,41,44H,29,31,33H2,1-4H3/t35-,41+,44-/m1/s1
InChIKeyLQZYKPGFCBDPED-REMRPFBRSA-N
MW720.95 g/mol
LogP13.80
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate (PubChem CID 46184796) has the molecular formula C52H48O3 and a molecular weight of 720.95 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
PubChem CID46184796
Molecular FormulaC52H48O3
Molecular Weight720.95 g/mol
Exact Mass720.36
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
SMILESCOc1ccc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C52H48O3/c1-34(2)41-31-29-35(3)33-44(41)55-52(53)51-48(40-26-15-8-16-27-40)46(38-22-11-6-12-23-38)45(37-20-9-5-10-21-37)47(39-24-13-7-14-25-39)50(51)49-42-28-18-17-19-36(42)30-32-43(49)54-4/h5-28,30,32,34-35,41,44H,29,31,33H2,1-4H3/t35-,41+,44-/m1/s1
InChIKeyLQZYKPGFCBDPED-REMRPFBRSA-N
XLogP13.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.95
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
CID 10982947
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51669994
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate (CID 46184796) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate is COc1ccc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate?
The InChIKey is LQZYKPGFCBDPED-REMRPFBRSA-N. The full InChI is InChI=1S/C52H48O3/c1-34(2)41-31-29-35(3)33-44(41)55-52(53)51-48(40-26-15-8-16-27-40)46(38-22-11-6-12-23-38)45(37-20-9-5-10-21-37)47(39-24-13-7-14-25-39)50(51)49-42-28-18-17-19-36(42)30-32-43(49)54-4/h5-28,30,32,34-35,41,44H,29,31,33H2,1-4H3/t35-,41+,44-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate has a molecular weight of 720.95 g/mol, XLogP of 13.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate is sourced from PubChem (CID 46184796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).