bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate

C32H36O4 — CID 100942590

IUPACbis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
SMILESC=Cc1cc(C(=O)Oc2ccc(CCCCC)cc2)ccc1C(=O)Oc1ccc(CCCCC)cc1
InChIInChI=1S/C32H36O4/c1-4-7-9-11-24-13-18-28(19-14-24)35-31(33)27-17-22-30(26(6-3)23-27)32(34)36-29-20-15-25(16-21-29)12-10-8-5-2/h6,13-23H,3-5,7-12H2,1-2H3
InChIKeyVHNPYHJOMRLPSI-UHFFFAOYSA-N
MW484.64 g/mol
LogP8.23
Rot. Bonds13

About bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate

bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate (PubChem CID 100942590) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
PubChem CID100942590
Molecular FormulaC32H36O4
Molecular Weight484.64 g/mol
Exact Mass484.26
IUPAC Namebis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
SMILESC=Cc1cc(C(=O)Oc2ccc(CCCCC)cc2)ccc1C(=O)Oc1ccc(CCCCC)cc1
InChIInChI=1S/C32H36O4/c1-4-7-9-11-24-13-18-28(19-14-24)35-31(33)27-17-22-30(26(6-3)23-27)32(34)36-29-20-15-25(16-21-29)12-10-8-5-2/h6,13-23H,3-5,7-12H2,1-2H3
InChIKeyVHNPYHJOMRLPSI-UHFFFAOYSA-N
XLogP8.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117987
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-pentylphenyl) 4-formylbenzoate
CID 14085632

Frequently Asked Questions

What is the IUPAC name of bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The IUPAC name of bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate (CID 100942590) is bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate is C=Cc1cc(C(=O)Oc2ccc(CCCCC)cc2)ccc1C(=O)Oc1ccc(CCCCC)cc1.
What is the InChIKey of bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The InChIKey is VHNPYHJOMRLPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O4/c1-4-7-9-11-24-13-18-28(19-14-24)35-31(33)27-17-22-30(26(6-3)23-27)32(34)36-29-20-15-25(16-21-29)12-10-8-5-2/h6,13-23H,3-5,7-12H2,1-2H3.
What are the key properties of bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate has a molecular weight of 484.64 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 100942590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).