[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate

C30H31NO8 — CID 144596411

IUPAC[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C30H31NO8/c1-5-26(16-9-21(3)38-29(34)23-10-14-25(15-11-23)31-22(4)32)39-30(35)24-12-17-27(18-13-24)36-19-7-8-20-37-28(33)6-2/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,32)/b21-9+,26-16+
InChIKeyUTGVVUJOESKSBH-UCFCGNAVSA-N
MW533.58 g/mol
LogP5.52
Rot. Bonds14

About [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate

[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate (PubChem CID 144596411) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate
PubChem CID144596411
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C30H31NO8/c1-5-26(16-9-21(3)38-29(34)23-10-14-25(15-11-23)31-22(4)32)39-30(35)24-12-17-27(18-13-24)36-19-7-8-20-37-28(33)6-2/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,32)/b21-9+,26-16+
InChIKeyUTGVVUJOESKSBH-UCFCGNAVSA-N
XLogP5.52
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate
CID 144596367
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal
CID 144596417
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
CID 144703912
[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 126517557
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
CID 137454200
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118880191
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate (CID 144596411) is [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate?
The InChIKey is UTGVVUJOESKSBH-UCFCGNAVSA-N. The full InChI is InChI=1S/C30H31NO8/c1-5-26(16-9-21(3)38-29(34)23-10-14-25(15-11-23)31-22(4)32)39-30(35)24-12-17-27(18-13-24)36-19-7-8-20-37-28(33)6-2/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,32)/b21-9+,26-16+.
What are the key properties of [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate?
[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate has a molecular weight of 533.58 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 144596411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).