ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal

C36H43NO11 — CID 144596417

IUPACethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(OC(=O)NCCOC)cc2)cc1.C=CC=O.CC
InChIInChI=1S/C31H33NO10.C3H4O.C2H6/c1-5-25(41-30(35)24-9-14-26(15-10-24)38-19-7-20-39-28(33)6-2)13-8-22(3)40-29(34)23-11-16-27(17-12-23)42-31(36)32-18-21-37-4;1-2-3-4;1-2/h5-6,8-17H,1-2,7,18-21H2,3-4H3,(H,32,36);2-3H,1H2;1-2H3/b22-8+,25-13+;;
InChIKeyCIIIHYCKYYYJOU-ZOIAJGDYSA-N
MW665.74 g/mol
LogP6.30
Rot. Bonds17

About ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal

ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal (PubChem CID 144596417) has the molecular formula C36H43NO11 and a molecular weight of 665.74 g/mol. Its IUPAC name is ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal.

Molecular Properties

Compound Nameethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal
PubChem CID144596417
Molecular FormulaC36H43NO11
Molecular Weight665.74 g/mol
Exact Mass665.28
IUPAC Nameethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(OC(=O)NCCOC)cc2)cc1.C=CC=O.CC
InChIInChI=1S/C31H33NO10.C3H4O.C2H6/c1-5-25(41-30(35)24-9-14-26(15-10-24)38-19-7-20-39-28(33)6-2)13-8-22(3)40-29(34)23-11-16-27(17-12-23)42-31(36)32-18-21-37-4;1-2-3-4;1-2/h5-6,8-17H,1-2,7,18-21H2,3-4H3,(H,32,36);2-3H,1H2;1-2H3/b22-8+,25-13+;;
InChIKeyCIIIHYCKYYYJOU-ZOIAJGDYSA-N
XLogP6.30
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal 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
[(2E,4E)-5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-acetamidobenzoate
CID 144596411
[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 146507579
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 126517557
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal?
The IUPAC name of 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) is ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal.
What is the SMILES notation for ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal?
The canonical SMILES for ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal is C=CC(=O)OCCCOc1ccc(C(=O)O/C(C=C)=C/C=C(\C)OC(=O)c2ccc(OC(=O)NCCOC)cc2)cc1.C=CC=O.CC.
What is the InChIKey of ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal?
The InChIKey is CIIIHYCKYYYJOU-ZOIAJGDYSA-N. The full InChI is InChI=1S/C31H33NO10.C3H4O.C2H6/c1-5-25(41-30(35)24-9-14-26(15-10-24)38-19-7-20-39-28(33)6-2)13-8-22(3)40-29(34)23-11-16-27(17-12-23)42-31(36)32-18-21-37-4;1-2-3-4;1-2/h5-6,8-17H,1-2,7,18-21H2,3-4H3,(H,32,36);2-3H,1H2;1-2H3/b22-8+,25-13+;;.
What are the key properties of ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal?
ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal has a molecular weight of 665.74 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal is sourced from PubChem (CID 144596417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).