3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate

C29H26O4 — CID 166964946

IUPAC3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
SMILESC=C/C=C\c1cc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(/C=C\C)c3)c2)ccc1C
InChIInChI=1S/C29H26O4/c1-5-7-10-23-19-27(16-14-21(23)4)33-29(31)25-12-8-11-24(17-25)28(30)32-26-15-13-20(3)22(18-26)9-6-2/h5-19H,1H2,2-4H3/b9-6-,10-7-
InChIKeyOYQKBZUUHHSKBD-LFPVQMOXSA-N
MW438.52 g/mol
LogP6.97
Rot. Bonds7

About 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate

3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate (PubChem CID 166964946) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
PubChem CID166964946
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
SMILESC=C/C=C\c1cc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(/C=C\C)c3)c2)ccc1C
InChIInChI=1S/C29H26O4/c1-5-7-10-23-19-27(16-14-21(23)4)33-29(31)25-12-8-11-24(17-25)28(30)32-26-15-13-20(3)22(18-26)9-6-2/h5-19H,1H2,2-4H3/b9-6-,10-7-
InChIKeyOYQKBZUUHHSKBD-LFPVQMOXSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
4-methoxy-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 89049645
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 145376986
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 142305519
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate
CID 121308480

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate (CID 166964946) is 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate is C=C/C=C\c1cc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(/C=C\C)c3)c2)ccc1C.
What is the InChIKey of 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is OYQKBZUUHHSKBD-LFPVQMOXSA-N. The full InChI is InChI=1S/C29H26O4/c1-5-7-10-23-19-27(16-14-21(23)4)33-29(31)25-12-8-11-24(17-25)28(30)32-26-15-13-20(3)22(18-26)9-6-2/h5-19H,1H2,2-4H3/b9-6-,10-7-.
What are the key properties of 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate?
3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 438.52 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 166964946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).