[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C38H32O4 — CID 174182898

IUPAC[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1ccc(-c2ccccc2)cc1C1c2ccccc2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H32O4/c1-25-22-23-30(27-14-6-3-7-15-27)24-33(25)34-32-21-13-12-20-31(32)26(2)35(41-37(39)28-16-8-4-9-17-28)36(34)42-38(40)29-18-10-5-11-19-29/h3-24,26,34-36H,1-2H3
InChIKeyRUHRJASALUMMNW-UHFFFAOYSA-N
MW552.67 g/mol
LogP8.36
Rot. Bonds6

About [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174182898) has the molecular formula C38H32O4 and a molecular weight of 552.67 g/mol. Its IUPAC name is [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174182898
Molecular FormulaC38H32O4
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Name[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1ccc(-c2ccccc2)cc1C1c2ccccc2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H32O4/c1-25-22-23-30(27-14-6-3-7-15-27)24-33(25)34-32-21-13-12-20-31(32)26(2)35(41-37(39)28-16-8-4-9-17-28)36(34)42-38(40)29-18-10-5-11-19-29/h3-24,26,34-36H,1-2H3
InChIKeyRUHRJASALUMMNW-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate
CID 170673921
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195901
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195843
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate
CID 163968348
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182964
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (CID 174182898) is [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is Cc1ccc(-c2ccccc2)cc1C1c2ccccc2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is RUHRJASALUMMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O4/c1-25-22-23-30(27-14-6-3-7-15-27)24-33(25)34-32-21-13-12-20-31(32)26(2)35(41-37(39)28-16-8-4-9-17-28)36(34)42-38(40)29-18-10-5-11-19-29/h3-24,26,34-36H,1-2H3.
What are the key properties of [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 552.67 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174182898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).