3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid

C38H42O5 — CID 56975480

IUPAC3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
SMILESCC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C38H42O5/c1-23(25-15-11-9-12-16-25)27-19-29(24(2)26-17-13-10-14-18-26)33(39)30(20-27)36(42)43-34-31(35(40)41)21-28(37(3,4)5)22-32(34)38(6,7)8/h9-24,39H,1-8H3,(H,40,41)
InChIKeyQWUOTPBSRQPOAN-UHFFFAOYSA-N
MW578.75 g/mol
LogP9.21
Rot. Bonds7

About 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid

3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid (PubChem CID 56975480) has the molecular formula C38H42O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
PubChem CID56975480
Molecular FormulaC38H42O5
Molecular Weight578.75 g/mol
Exact Mass578.30
IUPAC Name3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
SMILESCC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C38H42O5/c1-23(25-15-11-9-12-16-25)27-19-29(24(2)26-17-13-10-14-18-26)33(39)30(20-27)36(42)43-34-31(35(40)41)21-28(37(3,4)5)22-32(34)38(6,7)8/h9-24,39H,1-8H3,(H,40,41)
InChIKeyQWUOTPBSRQPOAN-UHFFFAOYSA-N
XLogP9.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 56614742
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid?
The IUPAC name of 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid (CID 56975480) is 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid is CC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)c2ccccc2)c1.
What is the InChIKey of 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid?
The InChIKey is QWUOTPBSRQPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O5/c1-23(25-15-11-9-12-16-25)27-19-29(24(2)26-17-13-10-14-18-26)33(39)30(20-27)36(42)43-34-31(35(40)41)21-28(37(3,4)5)22-32(34)38(6,7)8/h9-24,39H,1-8H3,(H,40,41).
What are the key properties of 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid?
3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid has a molecular weight of 578.75 g/mol, XLogP of 9.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 56975480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).