[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C42H34O4 — CID 174195843

IUPAC[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESC[C@H]1c2cc(-c3ccccc3)ccc2[C@H](C2C=CC(c3ccccc3)=C2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C42H34O4/c1-28-37-27-34(30-16-8-3-9-17-30)24-25-36(37)38(35-23-22-33(26-35)29-14-6-2-7-15-29)40(46-42(44)32-20-12-5-13-21-32)39(28)45-41(43)31-18-10-4-11-19-31/h2-28,35,38-40H,1H3/t28-,35?,38-,39?,40?/m0/s1
InChIKeyMBEZEESJKMZCLV-CUJMAYIHSA-N
MW602.73 g/mol
LogP9.28
Rot. Bonds7

About [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174195843) has the molecular formula C42H34O4 and a molecular weight of 602.73 g/mol. Its IUPAC name is [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174195843
Molecular FormulaC42H34O4
Molecular Weight602.73 g/mol
Exact Mass602.25
IUPAC Name[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESC[C@H]1c2cc(-c3ccccc3)ccc2[C@H](C2C=CC(c3ccccc3)=C2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C42H34O4/c1-28-37-27-34(30-16-8-3-9-17-30)24-25-36(37)38(35-23-22-33(26-35)29-14-6-2-7-15-29)40(46-42(44)32-20-12-5-13-21-32)39(28)45-41(43)31-18-10-4-11-19-31/h2-28,35,38-40H,1H3/t28-,35?,38-,39?,40?/m0/s1
InChIKeyMBEZEESJKMZCLV-CUJMAYIHSA-N
XLogP9.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate with MolForge

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Related Compounds

[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[(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)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[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
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
methyl 2-phenylazulene-6-carboxylate
CID 23257786
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [(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) is [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is C[C@H]1c2cc(-c3ccccc3)ccc2[C@H](C2C=CC(c3ccccc3)=C2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is MBEZEESJKMZCLV-CUJMAYIHSA-N. The full InChI is InChI=1S/C42H34O4/c1-28-37-27-34(30-16-8-3-9-17-30)24-25-36(37)38(35-23-22-33(26-35)29-14-6-2-7-15-29)40(46-42(44)32-20-12-5-13-21-32)39(28)45-41(43)31-18-10-4-11-19-31/h2-28,35,38-40H,1H3/t28-,35?,38-,39?,40?/m0/s1.
What are the key properties of [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 602.73 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-3-benzoyloxy-1-methyl-7-phenyl-4-(3-phenylcyclopenta-2,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).