2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid

C48H46O5 — CID 56614742

IUPAC2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
SMILESCC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C48H46O5/c1-31(33-19-11-7-12-20-33)35-27-39(32(2)34-21-13-8-14-22-34)43(49)40(28-35)46(52)53-44-41(45(50)51)29-38(47(3,4)36-23-15-9-16-24-36)30-42(44)48(5,6)37-25-17-10-18-26-37/h7-32,49H,1-6H3,(H,50,51)
InChIKeyOWPKLBWTYONJDK-UHFFFAOYSA-N
MW702.89 g/mol
LogP11.27
Rot. Bonds11

About 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid

2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid (PubChem CID 56614742) has the molecular formula C48H46O5 and a molecular weight of 702.89 g/mol. Its IUPAC name is 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
PubChem CID56614742
Molecular FormulaC48H46O5
Molecular Weight702.89 g/mol
Exact Mass702.33
IUPAC Name2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
SMILESCC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C48H46O5/c1-31(33-19-11-7-12-20-33)35-27-39(32(2)34-21-13-8-14-22-34)43(49)40(28-35)46(52)53-44-41(45(50)51)29-38(47(3,4)36-23-15-9-16-24-36)30-42(44)48(5,6)37-25-17-10-18-26-37/h7-32,49H,1-6H3,(H,50,51)
InChIKeyOWPKLBWTYONJDK-UHFFFAOYSA-N
XLogP11.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 511.27
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

3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
CID 56975480
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid?
The IUPAC name of 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid (CID 56614742) is 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid?
The canonical SMILES for 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid is CC(c1ccccc1)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1.
What is the InChIKey of 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid?
The InChIKey is OWPKLBWTYONJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O5/c1-31(33-19-11-7-12-20-33)35-27-39(32(2)34-21-13-8-14-22-34)43(49)40(28-35)46(52)53-44-41(45(50)51)29-38(47(3,4)36-23-15-9-16-24-36)30-42(44)48(5,6)37-25-17-10-18-26-37/h7-32,49H,1-6H3,(H,50,51).
What are the key properties of 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid?
2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid has a molecular weight of 702.89 g/mol, XLogP of 11.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid is sourced from PubChem (CID 56614742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).