1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate

C22H22O4 — CID 142305519

IUPAC1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate
SMILESC/C=C\C=C(\C)COC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C22H22O4/c1-4-5-7-17(3)15-25-21(23)18-8-6-9-19(14-18)22(24)26-20-12-10-16(2)11-13-20/h4-14H,15H2,1-3H3/b5-4-,17-7-
InChIKeyIUTMNEXLAXQUIK-VGVSTROMSA-N
MW350.41 g/mol
LogP4.89
Rot. Bonds6

About 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate

1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate (PubChem CID 142305519) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate
PubChem CID142305519
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate
SMILESC/C=C\C=C(\C)COC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C22H22O4/c1-4-5-7-17(3)15-25-21(23)18-8-6-9-19(14-18)22(24)26-20-12-10-16(2)11-13-20/h4-14H,15H2,1-3H3/b5-4-,17-7-
InChIKeyIUTMNEXLAXQUIK-VGVSTROMSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.89
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'}

Analyze 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 145376986
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(4-methylphenyl) 3-(carbamoylamino)benzoate
CID 47098186
(4-acetylphenyl) 3-methylbenzoate
CID 795319
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
CID 4239385
anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
CID 174799198

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate (CID 142305519) is 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate is C/C=C\C=C(\C)COC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1.
What is the InChIKey of 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The InChIKey is IUTMNEXLAXQUIK-VGVSTROMSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-5-7-17(3)15-25-21(23)18-8-6-9-19(14-18)22(24)26-20-12-10-16(2)11-13-20/h4-14H,15H2,1-3H3/b5-4-,17-7-.
What are the key properties of 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 142305519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).