[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate

C26H29NO7 — CID 144703912

IUPAC[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)O/C(C)=C/C=C(\C)OC(=O)c2ccc(OCCCOC(C)=O)cc2)cc1
InChIInChI=1S/C26H29NO7/c1-18(33-25(29)21-8-12-23(27-4)13-9-21)6-7-19(2)34-26(30)22-10-14-24(15-11-22)32-17-5-16-31-20(3)28/h6-15,27H,5,16-17H2,1-4H3/b18-6+,19-7+
InChIKeyJMGYKMDNQWMTOL-JRGWAENISA-N
MW467.52 g/mol
LogP4.88
Rot. Bonds11

About [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate

[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate (PubChem CID 144703912) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate.

Molecular Properties

Compound Name[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
PubChem CID144703912
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)O/C(C)=C/C=C(\C)OC(=O)c2ccc(OCCCOC(C)=O)cc2)cc1
InChIInChI=1S/C26H29NO7/c1-18(33-25(29)21-8-12-23(27-4)13-9-21)6-7-19(2)34-26(30)22-10-14-24(15-11-22)32-17-5-16-31-20(3)28/h6-15,27H,5,16-17H2,1-4H3/b18-6+,19-7+
InChIKeyJMGYKMDNQWMTOL-JRGWAENISA-N
XLogP4.88
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate?
The IUPAC name of [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate (CID 144703912) is [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate.
What is the SMILES notation for [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate?
The canonical SMILES for [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate is CNc1ccc(C(=O)O/C(C)=C/C=C(\C)OC(=O)c2ccc(OCCCOC(C)=O)cc2)cc1.
What is the InChIKey of [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate?
The InChIKey is JMGYKMDNQWMTOL-JRGWAENISA-N. The full InChI is InChI=1S/C26H29NO7/c1-18(33-25(29)21-8-12-23(27-4)13-9-21)6-7-19(2)34-26(30)22-10-14-24(15-11-22)32-17-5-16-31-20(3)28/h6-15,27H,5,16-17H2,1-4H3/b18-6+,19-7+.
What are the key properties of [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate?
[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate has a molecular weight of 467.52 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate is sourced from PubChem (CID 144703912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).