1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate

C40H50O4 — CID 89190501

IUPAC1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
SMILESC=CCc1cc(C(C)(C)c2ccc(C(C)(C)CC)c(CC=C)c2)ccc1OC(=O)c1ccc(C(=O)OC(C)(C)CCC)cc1
InChIInChI=1S/C40H50O4/c1-11-15-30-26-32(21-23-34(30)38(5,6)14-4)40(9,10)33-22-24-35(31(27-33)16-12-2)43-36(41)28-17-19-29(20-18-28)37(42)44-39(7,8)25-13-3/h11-12,17-24,26-27H,1-2,13-16,25H2,3-10H3
InChIKeyPUABSHXSLDLPHH-UHFFFAOYSA-N
MW594.84 g/mol
LogP10.11
Rot. Bonds14

About 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate

1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 89190501) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
PubChem CID89190501
Molecular FormulaC40H50O4
Molecular Weight594.84 g/mol
Exact Mass594.37
IUPAC Name1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
SMILESC=CCc1cc(C(C)(C)c2ccc(C(C)(C)CC)c(CC=C)c2)ccc1OC(=O)c1ccc(C(=O)OC(C)(C)CCC)cc1
InChIInChI=1S/C40H50O4/c1-11-15-30-26-32(21-23-34(30)38(5,6)14-4)40(9,10)33-22-24-35(31(27-33)16-12-2)43-36(41)28-17-19-29(20-18-28)37(42)44-39(7,8)25-13-3/h11-12,17-24,26-27H,1-2,13-16,25H2,3-10H3
InChIKeyPUABSHXSLDLPHH-UHFFFAOYSA-N
XLogP10.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate
CID 159370649
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
1-O-[4-[[4-butan-2-yl-3-[(Z)-but-2-enyl]phenyl]methyl]-2-prop-2-enylphenyl] 3-O-(2-methylbutan-2-yl) benzene-1,3-dicarboxylate
CID 89190455

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate (CID 89190501) is 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate is C=CCc1cc(C(C)(C)c2ccc(C(C)(C)CC)c(CC=C)c2)ccc1OC(=O)c1ccc(C(=O)OC(C)(C)CCC)cc1.
What is the InChIKey of 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is PUABSHXSLDLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O4/c1-11-15-30-26-32(21-23-34(30)38(5,6)14-4)40(9,10)33-22-24-35(31(27-33)16-12-2)43-36(41)28-17-19-29(20-18-28)37(42)44-39(7,8)25-13-3/h11-12,17-24,26-27H,1-2,13-16,25H2,3-10H3.
What are the key properties of 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 594.84 g/mol, XLogP of 10.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 89190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).