bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate

C44H42O8 — CID 101117986

IUPACbis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C44H42O8/c1-3-5-7-10-31-14-22-37(23-15-31)49-41(45)33-18-26-39(27-19-33)51-43(47)35-12-9-13-36(30-35)44(48)52-40-28-20-34(21-29-40)42(46)50-38-24-16-32(17-25-38)11-8-6-4-2/h9,12-30H,3-8,10-11H2,1-2H3
InChIKeyLKKNHRCPURJYMN-UHFFFAOYSA-N
MW698.81 g/mol
LogP10.03
Rot. Bonds16

About bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate

bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate (PubChem CID 101117986) has the molecular formula C44H42O8 and a molecular weight of 698.81 g/mol. Its IUPAC name is bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
PubChem CID101117986
Molecular FormulaC44H42O8
Molecular Weight698.81 g/mol
Exact Mass698.29
IUPAC Namebis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C44H42O8/c1-3-5-7-10-31-14-22-37(23-15-31)49-41(45)33-18-26-39(27-19-33)51-43(47)35-12-9-13-36(30-35)44(48)52-40-28-20-34(21-29-40)42(46)50-38-24-16-32(17-25-38)11-8-6-4-2/h9,12-30H,3-8,10-11H2,1-2H3
InChIKeyLKKNHRCPURJYMN-UHFFFAOYSA-N
XLogP10.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate (CID 101117986) is bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate is CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is LKKNHRCPURJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8/c1-3-5-7-10-31-14-22-37(23-15-31)49-41(45)33-18-26-39(27-19-33)51-43(47)35-12-9-13-36(30-35)44(48)52-40-28-20-34(21-29-40)42(46)50-38-24-16-32(17-25-38)11-8-6-4-2/h9,12-30H,3-8,10-11H2,1-2H3.
What are the key properties of bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate?
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 698.81 g/mol, XLogP of 10.03, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101117986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).