bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate

C38H34O4 — CID 3023047

IUPACbis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate
SMILESCC(C)(c1ccccc1)c1ccccc1OC(=O)c1cccc(C(=O)Oc2ccccc2C(C)(C)c2ccccc2)c1
InChIInChI=1S/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3
InChIKeyWDBRYIRIVBADDQ-UHFFFAOYSA-N
MW554.69 g/mol
LogP8.78
Rot. Bonds8

About bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate

bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate (PubChem CID 3023047) has the molecular formula C38H34O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate
PubChem CID3023047
Molecular FormulaC38H34O4
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Namebis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate
SMILESCC(C)(c1ccccc1)c1ccccc1OC(=O)c1cccc(C(=O)Oc2ccccc2C(C)(C)c2ccccc2)c1
InChIInChI=1S/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3
InChIKeyWDBRYIRIVBADDQ-UHFFFAOYSA-N
XLogP8.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 69779
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CID 77897
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CID 54686375
2-Tert-butylphenyl benzoate
CID 734595
2,2-Dimethyl-propionic acid 4-benzoyl-2-(2-methyl-allyl)-phenyl ester
CID 14010388
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CID 14010389
2,2-Dimethyl-propionic acid 4-benzoyl-2-(1-methyl-allyl)-phenyl ester
CID 14010390
3-(2-Carboxyethyl)-4-pivaloyloxybenzophenone
CID 14010395
Bis[2-(1,1-dimethylethyl)-6-[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenyl] terephthalate
CID 171598
Phenyl 4'-(acetyloxy)-3-biphenylcarboxylate
CID 886518
2-Methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid
CID 44581654
(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 52945423

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate (CID 3023047) is bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate is CC(C)(c1ccccc1)c1ccccc1OC(=O)c1cccc(C(=O)Oc2ccccc2C(C)(C)c2ccccc2)c1.
What is the InChIKey of bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate?
The InChIKey is WDBRYIRIVBADDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3.
What are the key properties of bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate?
bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate has a molecular weight of 554.69 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-phenylpropan-2-yl)phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 3023047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).