iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate

C28H29IO6 — CID 170361088

IUPACiodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
SMILESCOc1c(C)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)OI
InChIInChI=1S/C28H29IO6/c1-18-15-22(16-24(25(18)32-3)26(30)35-29)34-21-11-13-28(2,14-12-21)27(31)33-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-10,15-16,21H,11-14,17H2,1-3H3
InChIKeyWDCWQSWZNJRFSN-UHFFFAOYSA-N
MW588.44 g/mol
LogP6.73
Rot. Bonds7

About iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate

iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate (PubChem CID 170361088) has the molecular formula C28H29IO6 and a molecular weight of 588.44 g/mol. Its IUPAC name is iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate.

Molecular Properties

Compound Nameiodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
PubChem CID170361088
Molecular FormulaC28H29IO6
Molecular Weight588.44 g/mol
Exact Mass588.10
IUPAC Nameiodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
SMILESCOc1c(C)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)OI
InChIInChI=1S/C28H29IO6/c1-18-15-22(16-24(25(18)32-3)26(30)35-29)34-21-11-13-28(2,14-12-21)27(31)33-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-10,15-16,21H,11-14,17H2,1-3H3
InChIKeyWDCWQSWZNJRFSN-UHFFFAOYSA-N
XLogP6.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The IUPAC name of iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate (CID 170361088) is iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate.
What is the SMILES notation for iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The canonical SMILES for iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate is COc1c(C)cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)OI.
What is the InChIKey of iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
The InChIKey is WDCWQSWZNJRFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IO6/c1-18-15-22(16-24(25(18)32-3)26(30)35-29)34-21-11-13-28(2,14-12-21)27(31)33-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-10,15-16,21H,11-14,17H2,1-3H3.
What are the key properties of iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate?
iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate has a molecular weight of 588.44 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate is sourced from PubChem (CID 170361088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).