[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C35H34O4 — CID 174195865

IUPAC[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1ccc(C)c(C2c3cc(C)c(C)cc3C(C)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1
InChIInChI=1S/C35H34O4/c1-21-16-17-22(2)28(18-21)31-30-20-24(4)23(3)19-29(30)25(5)32(38-34(36)26-12-8-6-9-13-26)33(31)39-35(37)27-14-10-7-11-15-27/h6-20,25,31-33H,1-5H3
InChIKeyMHBMLQYHIGEYDM-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.62
Rot. Bonds5

About [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174195865) has the molecular formula C35H34O4 and a molecular weight of 518.65 g/mol. Its IUPAC name is [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174195865
Molecular FormulaC35H34O4
Molecular Weight518.65 g/mol
Exact Mass518.25
IUPAC Name[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1ccc(C)c(C2c3cc(C)c(C)cc3C(C)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1
InChIInChI=1S/C35H34O4/c1-21-16-17-22(2)28(18-21)31-30-20-24(4)23(3)19-29(30)25(5)32(38-34(36)26-12-8-6-9-13-26)33(31)39-35(37)27-14-10-7-11-15-27/h6-20,25,31-33H,1-5H3
InChIKeyMHBMLQYHIGEYDM-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(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
[(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
[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
(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
[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195754
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
benzoyl 2,5-dimethylbenzoate
CID 87941827

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (CID 174195865) is [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is Cc1ccc(C)c(C2c3cc(C)c(C)cc3C(C)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1.
What is the InChIKey of [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is MHBMLQYHIGEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O4/c1-21-16-17-22(2)28(18-21)31-30-20-24(4)23(3)19-29(30)25(5)32(38-34(36)26-12-8-6-9-13-26)33(31)39-35(37)27-14-10-7-11-15-27/h6-20,25,31-33H,1-5H3.
What are the key properties of [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 518.65 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).