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

C37H44O4 — CID 89190455

IUPAC1-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
SMILESC=CCc1cc(Cc2ccc(C(C)CC)c(C/C=C\C)c2)ccc1OC(=O)c1cccc(C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C37H44O4/c1-8-12-15-29-23-27(18-20-33(29)26(5)10-3)22-28-19-21-34(30(24-28)14-9-2)40-35(38)31-16-13-17-32(25-31)36(39)41-37(6,7)11-4/h8-9,12-13,16-21,23-26H,2,10-11,14-15,22H2,1,3-7H3/b12-8-
InChIKeyJYMKNJQLCIVAGZ-WQLSENKSSA-N
MW552.76 g/mol
LogP9.20
Rot. Bonds13

About 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

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 (PubChem CID 89190455) has the molecular formula C37H44O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID89190455
Molecular FormulaC37H44O4
Molecular Weight552.76 g/mol
Exact Mass552.32
IUPAC Name1-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
SMILESC=CCc1cc(Cc2ccc(C(C)CC)c(C/C=C\C)c2)ccc1OC(=O)c1cccc(C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C37H44O4/c1-8-12-15-29-23-27(18-20-33(29)26(5)10-3)22-28-19-21-34(30(24-28)14-9-2)40-35(38)31-16-13-17-32(25-31)36(39)41-37(6,7)11-4/h8-9,12-13,16-21,23-26H,2,10-11,14-15,22H2,1,3-7H3/b12-8-
InChIKeyJYMKNJQLCIVAGZ-WQLSENKSSA-N
XLogP9.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 59.20
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cc(Cc2ccc(C(C)CC)c(C/C=C\C)c2)ccc1OC(=O)c1cccc(C(=O)OC(C)(C)CC)c1.
What is the InChIKey of 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?
The InChIKey is JYMKNJQLCIVAGZ-WQLSENKSSA-N. The full InChI is InChI=1S/C37H44O4/c1-8-12-15-29-23-27(18-20-33(29)26(5)10-3)22-28-19-21-34(30(24-28)14-9-2)40-35(38)31-16-13-17-32(25-31)36(39)41-37(6,7)11-4/h8-9,12-13,16-21,23-26H,2,10-11,14-15,22H2,1,3-7H3/b12-8-.
What are the key properties of 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?
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 has a molecular weight of 552.76 g/mol, XLogP of 9.20, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89190455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).