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

C37H42O6 — CID 164679724

IUPACdiphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate
SMILESCOc1cccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c1
InChIInChI=1S/C37H42O6/c1-36(2,3)29-22-25(23-30(33(29)38)37(4,5)6)31(24-15-14-20-28(21-24)41-7)32(34(39)42-26-16-10-8-11-17-26)35(40)43-27-18-12-9-13-19-27/h8-23,25,31-33,38H,1-7H3
InChIKeyWXUFNFDAEZMUFN-UHFFFAOYSA-N
MW582.74 g/mol
LogP7.54
Rot. Bonds8

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

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate (PubChem CID 164679724) has the molecular formula C37H42O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate
PubChem CID164679724
Molecular FormulaC37H42O6
Molecular Weight582.74 g/mol
Exact Mass582.30
IUPAC Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate
SMILESCOc1cccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c1
InChIInChI=1S/C37H42O6/c1-36(2,3)29-22-25(23-30(33(29)38)37(4,5)6)31(24-15-14-20-28(21-24)41-7)32(34(39)42-26-16-10-8-11-17-26)35(40)43-27-18-12-9-13-19-27/h8-23,25,31-33,38H,1-7H3
InChIKeyWXUFNFDAEZMUFN-UHFFFAOYSA-N
XLogP7.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 57.54
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-methoxyphenyl)methyl]propanedioate
CID 164676894
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-phenylmethoxyphenyl)methyl]propanedioate
CID 164677521
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-(trifluoromethyl)phenyl]methyl]propanedioate
CID 164679719
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
[2-amino-2-(3-methoxyphenyl)ethyl]-tert-butylcarbamic acid
CID 89499594
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
(2S)-2-hydroxy-2-(3-methoxyphenyl)acetohydrazide
CID 124673307

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate (CID 164679724) is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate is COc1cccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c1.
What is the InChIKey of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate?
The InChIKey is WXUFNFDAEZMUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O6/c1-36(2,3)29-22-25(23-30(33(29)38)37(4,5)6)31(24-15-14-20-28(21-24)41-7)32(34(39)42-26-16-10-8-11-17-26)35(40)43-27-18-12-9-13-19-27/h8-23,25,31-33,38H,1-7H3.
What are the key properties of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate?
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methyl]propanedioate has a molecular weight of 582.74 g/mol, XLogP of 7.54, 8 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-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 164679724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).