[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate

C34H26O10 — CID 122424902

IUPAC[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate
SMILESC=CC(=C)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=C)C=C)c(OC(=O)C=C)c3)cc2)cc1OC(=O)C=C
InChIInChI=1S/C34H26O10/c1-7-21(5)39-27-17-11-23(19-29(27)43-31(35)9-3)33(37)41-25-13-15-26(16-14-25)42-34(38)24-12-18-28(40-22(6)8-2)30(20-24)44-32(36)10-4/h7-20H,1-6H2
InChIKeyVYRCOONCRYFMGL-UHFFFAOYSA-N
MW594.57 g/mol
LogP6.46
Rot. Bonds14

About [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate

[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate (PubChem CID 122424902) has the molecular formula C34H26O10 and a molecular weight of 594.57 g/mol. Its IUPAC name is [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate
PubChem CID122424902
Molecular FormulaC34H26O10
Molecular Weight594.57 g/mol
Exact Mass594.15
IUPAC Name[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate
SMILESC=CC(=C)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=C)C=C)c(OC(=O)C=C)c3)cc2)cc1OC(=O)C=C
InChIInChI=1S/C34H26O10/c1-7-21(5)39-27-17-11-23(19-29(27)43-31(35)9-3)33(37)41-25-13-15-26(16-14-25)42-34(38)24-12-18-28(40-22(6)8-2)30(20-24)44-32(36)10-4/h7-20H,1-6H2
InChIKeyVYRCOONCRYFMGL-UHFFFAOYSA-N
XLogP6.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 134548222
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
[3,4-di(prop-2-enoyloxy)phenyl] 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118283041
[3,4-di(prop-2-enoyloxy)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]-2-methylbut-2-enoate
CID 123868108
[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]prop-2-enoyl]phenyl] prop-2-enoate
CID 123382441
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128

Frequently Asked Questions

What is the IUPAC name of [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate?
The IUPAC name of [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate (CID 122424902) is [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate is C=CC(=C)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=C)C=C)c(OC(=O)C=C)c3)cc2)cc1OC(=O)C=C.
What is the InChIKey of [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate?
The InChIKey is VYRCOONCRYFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O10/c1-7-21(5)39-27-17-11-23(19-29(27)43-31(35)9-3)33(37)41-25-13-15-26(16-14-25)42-34(38)24-12-18-28(40-22(6)8-2)30(20-24)44-32(36)10-4/h7-20H,1-6H2.
What are the key properties of [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate?
[4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate has a molecular weight of 594.57 g/mol, XLogP of 6.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate is sourced from PubChem (CID 122424902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).