diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate

C43H46O6 — CID 164677521

IUPACdiphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2cccc(OCc3ccccc3)c2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C43H46O6/c1-42(2,3)35-26-31(27-36(39(35)44)43(4,5)6)37(30-19-16-24-34(25-30)47-28-29-17-10-7-11-18-29)38(40(45)48-32-20-12-8-13-21-32)41(46)49-33-22-14-9-15-23-33/h7-27,31,37-39,44H,28H2,1-6H3
InChIKeyOKQLXSZMOANJLZ-UHFFFAOYSA-N
MW658.84 g/mol
LogP9.11
Rot. Bonds10

About diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate (PubChem CID 164677521) has the molecular formula C43H46O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate
PubChem CID164677521
Molecular FormulaC43H46O6
Molecular Weight658.84 g/mol
Exact Mass658.33
IUPAC Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2cccc(OCc3ccccc3)c2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C43H46O6/c1-42(2,3)35-26-31(27-36(39(35)44)43(4,5)6)37(30-19-16-24-34(25-30)47-28-29-17-10-7-11-18-29)38(40(45)48-32-20-12-8-13-21-32)41(46)49-33-22-14-9-15-23-33/h7-27,31,37-39,44H,28H2,1-6H3
InChIKeyOKQLXSZMOANJLZ-UHFFFAOYSA-N
XLogP9.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 164679719
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
[2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]hydrazine
CID 105305234
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate?
The IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate (CID 164677521) is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate?
The canonical SMILES for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate is CC(C)(C)C1=CC(C(c2cccc(OCc3ccccc3)c2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O.
What is the InChIKey of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate?
The InChIKey is OKQLXSZMOANJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O6/c1-42(2,3)35-26-31(27-36(39(35)44)43(4,5)6)37(30-19-16-24-34(25-30)47-28-29-17-10-7-11-18-29)38(40(45)48-32-20-12-8-13-21-32)41(46)49-33-22-14-9-15-23-33/h7-27,31,37-39,44H,28H2,1-6H3.
What are the key properties of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate?
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate has a molecular weight of 658.84 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 164677521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).