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

C37H42O6 — CID 164676894

IUPACdiphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate
SMILESCOc1ccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C37H42O6/c1-36(2,3)29-22-25(23-30(33(29)38)37(4,5)6)31(24-18-20-26(41-7)21-19-24)32(34(39)42-27-14-10-8-11-15-27)35(40)43-28-16-12-9-13-17-28/h8-23,25,31-33,38H,1-7H3
InChIKeyPDCRAXZPKRACGD-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)-(4-methoxyphenyl)methyl]propanedioate

diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate (PubChem CID 164676894) 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)-(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate
PubChem CID164676894
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)-(4-methoxyphenyl)methyl]propanedioate
SMILESCOc1ccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C37H42O6/c1-36(2,3)29-22-25(23-30(33(29)38)37(4,5)6)31(24-18-20-26(41-7)21-19-24)32(34(39)42-27-14-10-8-11-15-27)35(40)43-28-16-12-9-13-17-28/h8-23,25,31-33,38H,1-7H3
InChIKeyPDCRAXZPKRACGD-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-phenylphenyl)methyl]propanedioate
CID 164677520
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)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 164679719
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
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
phenyl N-[(4-methoxyphenyl)-phenylmethyl]carbamate
CID 101077412
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
[4-[(4-methoxyphenyl)-diphenylmethyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate;[4-[(4-methoxyphenyl)-phenylmethyl]phenyl] acetate
CID 161219499
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
CID 54071151

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate (CID 164676894) is diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate is COc1ccc(C(C2C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C2)C(C(=O)Oc2ccccc2)C(=O)Oc2ccccc2)cc1.
What is the InChIKey of diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is PDCRAXZPKRACGD-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(24-18-20-26(41-7)21-19-24)32(34(39)42-27-14-10-8-11-15-27)35(40)43-28-16-12-9-13-17-28/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)-(4-methoxyphenyl)methyl]propanedioate?
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-(4-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)-(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 164676894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).