(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate

C41H48O5 — CID 23075000

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(C(OCC2CC2C(=O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H48O5/c1-27-23-35(39(2,3)4)37(36(24-27)40(5,6)7)46-38(42)34-25-28(34)26-45-41(29-13-11-10-12-14-29,30-15-19-32(43-8)20-16-30)31-17-21-33(44-9)22-18-31/h10-24,28,34H,25-26H2,1-9H3
InChIKeyFBENVGOPEVDFPD-UHFFFAOYSA-N
MW620.83 g/mol
LogP9.16
Rot. Bonds10

About (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate

(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 23075000) has the molecular formula C41H48O5 and a molecular weight of 620.83 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
PubChem CID23075000
Molecular FormulaC41H48O5
Molecular Weight620.83 g/mol
Exact Mass620.35
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(C(OCC2CC2C(=O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H48O5/c1-27-23-35(39(2,3)4)37(36(24-27)40(5,6)7)46-38(42)34-25-28(34)26-45-41(29-13-11-10-12-14-29,30-15-19-32(43-8)20-16-30)31-17-21-33(44-9)22-18-31/h10-24,28,34H,25-26H2,1-9H3
InChIKeyFBENVGOPEVDFPD-UHFFFAOYSA-N
XLogP9.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978
N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide
CID 165010410
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
CID 89240141
CID 89240141
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
(1R,2R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 22849380
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
CID 91050449

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate (CID 23075000) is (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate is COc1ccc(C(OCC2CC2C(=O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is FBENVGOPEVDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O5/c1-27-23-35(39(2,3)4)37(36(24-27)40(5,6)7)46-38(42)34-25-28(34)26-45-41(29-13-11-10-12-14-29,30-15-19-32(43-8)20-16-30)31-17-21-33(44-9)22-18-31/h10-24,28,34H,25-26H2,1-9H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate?
(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 9.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23075000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).