[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C32H24I4O4 — CID 174195754

IUPAC[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1c(I)ccc(I)c1C1c2c(I)ccc(I)c2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C32H24I4O4/c1-17-21(33)13-14-22(34)25(17)28-27-24(36)16-15-23(35)26(27)18(2)29(39-31(37)19-9-5-3-6-10-19)30(28)40-32(38)20-11-7-4-8-12-20/h3-16,18,28-30H,1-2H3
InChIKeyPPOMRMMQWGNGLZ-UHFFFAOYSA-N
MW980.16 g/mol
LogP9.11
Rot. Bonds5

About [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174195754) has the molecular formula C32H24I4O4 and a molecular weight of 980.16 g/mol. Its IUPAC name is [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174195754
Molecular FormulaC32H24I4O4
Molecular Weight980.16 g/mol
Exact Mass979.79
IUPAC Name[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCc1c(I)ccc(I)c1C1c2c(I)ccc(I)c2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C32H24I4O4/c1-17-21(33)13-14-22(34)25(17)28-27-24(36)16-15-23(35)26(27)18(2)29(39-31(37)19-9-5-3-6-10-19)30(28)40-32(38)20-11-7-4-8-12-20/h3-16,18,28-30H,1-2H3
InChIKeyPPOMRMMQWGNGLZ-UHFFFAOYSA-N
XLogP9.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.16
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(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
[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195901
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,8S)-16-benzoyloxy-3,6,10-tritert-butyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaenyl] benzoate
CID 170674139
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (CID 174195754) is [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is Cc1c(I)ccc(I)c1C1c2c(I)ccc(I)c2C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is PPOMRMMQWGNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24I4O4/c1-17-21(33)13-14-22(34)25(17)28-27-24(36)16-15-23(35)26(27)18(2)29(39-31(37)19-9-5-3-6-10-19)30(28)40-32(38)20-11-7-4-8-12-20/h3-16,18,28-30H,1-2H3.
What are the key properties of [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 980.16 g/mol, XLogP of 9.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174195754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).