dibenzyl 3-butylbenzene-1,2-dicarboxylate

C26H26O4 — CID 23615592

IUPACdibenzyl 3-butylbenzene-1,2-dicarboxylate
SMILESCCCCc1cccc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-2-3-15-22-16-10-17-23(25(27)29-18-20-11-6-4-7-12-20)24(22)26(28)30-19-21-13-8-5-9-14-21/h4-14,16-17H,2-3,15,18-19H2,1H3
InChIKeyDFDORTSXNHGEEE-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.74
Rot. Bonds9

About dibenzyl 3-butylbenzene-1,2-dicarboxylate

dibenzyl 3-butylbenzene-1,2-dicarboxylate (PubChem CID 23615592) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is dibenzyl 3-butylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-butylbenzene-1,2-dicarboxylate
PubChem CID23615592
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Namedibenzyl 3-butylbenzene-1,2-dicarboxylate
SMILESCCCCc1cccc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-2-3-15-22-16-10-17-23(25(27)29-18-20-11-6-4-7-12-20)24(22)26(28)30-19-21-13-8-5-9-14-21/h4-14,16-17H,2-3,15,18-19H2,1H3
InChIKeyDFDORTSXNHGEEE-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
3-butyl-2-carbamoylbenzoic acid
CID 20544630
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
CID 138733994
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-butylbenzene-1,2-dicarboxylate?
The IUPAC name of dibenzyl 3-butylbenzene-1,2-dicarboxylate (CID 23615592) is dibenzyl 3-butylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 3-butylbenzene-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 3-butylbenzene-1,2-dicarboxylate is CCCCc1cccc(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-butylbenzene-1,2-dicarboxylate?
The InChIKey is DFDORTSXNHGEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-2-3-15-22-16-10-17-23(25(27)29-18-20-11-6-4-7-12-20)24(22)26(28)30-19-21-13-8-5-9-14-21/h4-14,16-17H,2-3,15,18-19H2,1H3.
What are the key properties of dibenzyl 3-butylbenzene-1,2-dicarboxylate?
dibenzyl 3-butylbenzene-1,2-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-butylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23615592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).