[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate

C36H34O4 — CID 170936738

IUPAC[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
SMILESCC(C)c1ccccc1C(=O)OC1C2c3ccccc3C(c3ccccc32)C1OC(=O)c1ccccc1C(C)C
InChIInChI=1S/C36H34O4/c1-21(2)23-13-5-11-19-29(23)35(37)39-33-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)34(33)40-36(38)30-20-12-6-14-24(30)22(3)4/h5-22,31-34H,1-4H3
InChIKeyMGSUQLRYDDUHOZ-UHFFFAOYSA-N
MW530.66 g/mol
LogP7.98
Rot. Bonds6

About [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate

[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate (PubChem CID 170936738) has the molecular formula C36H34O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate.

Molecular Properties

Compound Name[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
PubChem CID170936738
Molecular FormulaC36H34O4
Molecular Weight530.66 g/mol
Exact Mass530.25
IUPAC Name[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
SMILESCC(C)c1ccccc1C(=O)OC1C2c3ccccc3C(c3ccccc32)C1OC(=O)c1ccccc1C(C)C
InChIInChI=1S/C36H34O4/c1-21(2)23-13-5-11-19-29(23)35(37)39-33-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)34(33)40-36(38)30-20-12-6-14-24(30)22(3)4/h5-22,31-34H,1-4H3
InChIKeyMGSUQLRYDDUHOZ-UHFFFAOYSA-N
XLogP7.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate with MolForge

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Related Compounds

1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
cyclopropyl-(2-propan-2-ylphenyl)methanone
CID 53437883
N,2-di(propan-2-yl)benzamide
CID 14972595
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride
CID 142951226
N-hydroxy-2-propan-2-ylbenzamide
CID 147875920
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722485
1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
CID 171485491
[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
CID 174183235
[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
CID 166987609
[(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

Frequently Asked Questions

What is the IUPAC name of [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate?
The IUPAC name of [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate (CID 170936738) is [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate.
What is the SMILES notation for [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate?
The canonical SMILES for [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate is CC(C)c1ccccc1C(=O)OC1C2c3ccccc3C(c3ccccc32)C1OC(=O)c1ccccc1C(C)C.
What is the InChIKey of [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate?
The InChIKey is MGSUQLRYDDUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O4/c1-21(2)23-13-5-11-19-29(23)35(37)39-33-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)34(33)40-36(38)30-20-12-6-14-24(30)22(3)4/h5-22,31-34H,1-4H3.
What are the key properties of [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate?
[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate has a molecular weight of 530.66 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate is sourced from PubChem (CID 170936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).