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

C37H39F3O5 — CID 164679719

IUPACdiphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2ccc(C(F)(F)F)cc2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C37H39F3O5/c1-35(2,3)28-21-24(22-29(32(28)41)36(4,5)6)30(23-17-19-25(20-18-23)37(38,39)40)31(33(42)44-26-13-9-7-10-14-26)34(43)45-27-15-11-8-12-16-27/h7-22,24,30-32,41H,1-6H3
InChIKeyJDOWGNDVQBJMMX-UHFFFAOYSA-N
MW620.71 g/mol
LogP8.55
Rot. Bonds7

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

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 164679719) has the molecular formula C37H39F3O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID164679719
Molecular FormulaC37H39F3O5
Molecular Weight620.71 g/mol
Exact Mass620.27
IUPAC Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2ccc(C(F)(F)F)cc2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C37H39F3O5/c1-35(2,3)28-21-24(22-29(32(28)41)36(4,5)6)30(23-17-19-25(20-18-23)37(38,39)40)31(33(42)44-26-13-9-7-10-14-26)34(43)45-27-15-11-8-12-16-27/h7-22,24,30-32,41H,1-6H3
InChIKeyJDOWGNDVQBJMMX-UHFFFAOYSA-N
XLogP8.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylphenyl)methyl]propanedioate
CID 164677520
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate
CID 164676894
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate
CID 164679724
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate
CID 164677521
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 101225884
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
phenyl 4-tert-butylbenzoate
CID 733785
2-[amino-[4-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 53445043

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 164679719) is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is CC(C)(C)C1=CC(C(c2ccc(C(F)(F)F)cc2)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)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is JDOWGNDVQBJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3O5/c1-35(2,3)28-21-24(22-29(32(28)41)36(4,5)6)30(23-17-19-25(20-18-23)37(38,39)40)31(33(42)44-26-13-9-7-10-14-26)34(43)45-27-15-11-8-12-16-27/h7-22,24,30-32,41H,1-6H3.
What are the key properties of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 620.71 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 164679719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).