[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate

C24H24O4 — CID 155259582

IUPAC[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate
SMILESC=C(C)/C=C\C(=C/C)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C24H24O4/c1-6-19(10-7-16(2)3)23(25)28-22-14-13-21(15-18(22)5)27-24(26)20-11-8-17(4)9-12-20/h6-15H,2H2,1,3-5H3/b10-7-,19-6+
InChIKeyMEQSVIQBWAFDNH-CZLKUVMSSA-N
MW376.45 g/mol
LogP5.51
Rot. Bonds6

About [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate

[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate (PubChem CID 155259582) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate
PubChem CID155259582
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate
SMILESC=C(C)/C=C\C(=C/C)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C24H24O4/c1-6-19(10-7-16(2)3)23(25)28-22-14-13-21(15-18(22)5)27-24(26)20-11-8-17(4)9-12-20/h6-15H,2H2,1,3-5H3/b10-7-,19-6+
InChIKeyMEQSVIQBWAFDNH-CZLKUVMSSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
CID 145123611
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate (CID 155259582) is [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate is C=C(C)/C=C\C(=C/C)C(=O)Oc1ccc(OC(=O)c2ccc(C)cc2)cc1C.
What is the InChIKey of [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate?
The InChIKey is MEQSVIQBWAFDNH-CZLKUVMSSA-N. The full InChI is InChI=1S/C24H24O4/c1-6-19(10-7-16(2)3)23(25)28-22-14-13-21(15-18(22)5)27-24(26)20-11-8-17(4)9-12-20/h6-15H,2H2,1,3-5H3/b10-7-,19-6+.
What are the key properties of [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate?
[4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate has a molecular weight of 376.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]oxy-3-methylphenyl] 4-methylbenzoate is sourced from PubChem (CID 155259582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).