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

C42H44O5 — CID 164677520

IUPACdiphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2ccc(-c3ccccc3)cc2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C42H44O5/c1-41(2,3)34-26-31(27-35(38(34)43)42(4,5)6)36(30-24-22-29(23-25-30)28-16-10-7-11-17-28)37(39(44)46-32-18-12-8-13-19-32)40(45)47-33-20-14-9-15-21-33/h7-27,31,36-38,43H,1-6H3
InChIKeyAZSQXOZJIVCVKU-UHFFFAOYSA-N
MW628.81 g/mol
LogP9.20
Rot. Bonds8

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

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate (PubChem CID 164677520) has the molecular formula C42H44O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate
PubChem CID164677520
Molecular FormulaC42H44O5
Molecular Weight628.81 g/mol
Exact Mass628.32
IUPAC Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate
SMILESCC(C)(C)C1=CC(C(c2ccc(-c3ccccc3)cc2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C42H44O5/c1-41(2,3)34-26-31(27-35(38(34)43)42(4,5)6)36(30-24-22-29(23-25-30)28-16-10-7-11-17-28)37(39(44)46-32-18-12-8-13-19-32)40(45)47-33-20-14-9-15-21-33/h7-27,31,36-38,43H,1-6H3
InChIKeyAZSQXOZJIVCVKU-UHFFFAOYSA-N
XLogP9.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 59.20
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-methoxyphenyl)methyl]propanedioate
CID 164676894
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 164679719
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
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
2-(2-tert-butylphenoxy)-2-(4-phenylphenyl)acetamide
CID 164545184
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate?
The IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate (CID 164677520) is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate.
What is the SMILES notation for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate?
The canonical SMILES for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate is CC(C)(C)C1=CC(C(c2ccc(-c3ccccc3)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-phenylphenyl)methyl]propanedioate?
The InChIKey is AZSQXOZJIVCVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O5/c1-41(2,3)34-26-31(27-35(38(34)43)42(4,5)6)36(30-24-22-29(23-25-30)28-16-10-7-11-17-28)37(39(44)46-32-18-12-8-13-19-32)40(45)47-33-20-14-9-15-21-33/h7-27,31,36-38,43H,1-6H3.
What are the key properties of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate?
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-phenylphenyl)methyl]propanedioate has a molecular weight of 628.81 g/mol, XLogP of 9.20, 8 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-phenylphenyl)methyl]propanedioate is sourced from PubChem (CID 164677520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).