[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate

C41H34O11 — CID 154387722

IUPAC[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)C=Cc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C41H34O11/c1-25(2)38(43)49-32-17-11-29(12-18-32)40(45)51-34-21-9-27(23-36(34)47-5)7-15-31(42)16-8-28-10-22-35(37(24-28)48-6)52-41(46)30-13-19-33(20-14-30)50-39(44)26(3)4/h7-24H,1,3H2,2,4-6H3
InChIKeyBXNXNGDRWNFLSQ-UHFFFAOYSA-N
MW702.71 g/mol
LogP7.40
Rot. Bonds14

About [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate

[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 154387722) has the molecular formula C41H34O11 and a molecular weight of 702.71 g/mol. Its IUPAC name is [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID154387722
Molecular FormulaC41H34O11
Molecular Weight702.71 g/mol
Exact Mass702.21
IUPAC Name[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)C=Cc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C41H34O11/c1-25(2)38(43)49-32-17-11-29(12-18-32)40(45)51-34-21-9-27(23-36(34)47-5)7-15-31(42)16-8-28-10-22-35(37(24-28)48-6)52-41(46)30-13-19-33(20-14-30)50-39(44)26(3)4/h7-24H,1,3H2,2,4-6H3
InChIKeyBXNXNGDRWNFLSQ-UHFFFAOYSA-N
XLogP7.40
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate
CID 134189637

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate (CID 154387722) is [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)C=Cc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)c(OC)c3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is BXNXNGDRWNFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O11/c1-25(2)38(43)49-32-17-11-29(12-18-32)40(45)51-34-21-9-27(23-36(34)47-5)7-15-31(42)16-8-28-10-22-35(37(24-28)48-6)52-41(46)30-13-19-33(20-14-30)50-39(44)26(3)4/h7-24H,1,3H2,2,4-6H3.
What are the key properties of [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 702.71 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 154387722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).