[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate

C30H31NO9 — CID 144596367

IUPAC[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(=O)OCC)cc2)cc1
InChIInChI=1S/C30H31NO9/c1-5-25(40-29(34)23-12-17-26(18-13-23)37-19-8-20-38-27(32)6-2)16-9-21(4)39-28(33)22-10-14-24(15-11-22)31-30(35)36-7-3/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,35)/b21-9+,25-16+
InChIKeyWPJYQNVXXIEZDR-NJGIZMGHSA-N
MW549.58 g/mol
LogP5.74
Rot. Bonds14

About [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate

[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate (PubChem CID 144596367) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate
PubChem CID144596367
Molecular FormulaC30H31NO9
Molecular Weight549.58 g/mol
Exact Mass549.20
IUPAC Name[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(=O)OCC)cc2)cc1
InChIInChI=1S/C30H31NO9/c1-5-25(40-29(34)23-12-17-26(18-13-23)37-19-8-20-38-27(32)6-2)16-9-21(4)39-28(33)22-10-14-24(15-11-22)31-30(35)36-7-3/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,35)/b21-9+,25-16+
InChIKeyWPJYQNVXXIEZDR-NJGIZMGHSA-N
XLogP5.74
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate
CID 144596411
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
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
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
CID 144703912
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 126517557
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate?
The IUPAC name of [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate (CID 144596367) is [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(NC(=O)OCC)cc2)cc1.
What is the InChIKey of [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate?
The InChIKey is WPJYQNVXXIEZDR-NJGIZMGHSA-N. The full InChI is InChI=1S/C30H31NO9/c1-5-25(40-29(34)23-12-17-26(18-13-23)37-19-8-20-38-27(32)6-2)16-9-21(4)39-28(33)22-10-14-24(15-11-22)31-30(35)36-7-3/h5-6,9-18H,1-2,7-8,19-20H2,3-4H3,(H,31,35)/b21-9+,25-16+.
What are the key properties of [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate?
[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate has a molecular weight of 549.58 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 144596367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).