dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate

C44H51N3O9 — CID 158516534

IUPACdimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
SMILESCC(C)(C)C.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(=CC=C/C=C(\NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O6.C15H17NO3.C5H12/c1-31-23(29)19(25-21(27)17-11-5-3-6-12-17)15-9-10-16-20(24(30)32-2)26-22(28)18-13-7-4-8-14-18;1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-5(2,3)4/h3-16H,1-2H3,(H,25,27)(H,26,28);4-10H,1-3H3,(H,16,17);1-4H3/b10-9?,19-15-,20-16?;13-10-;
InChIKeyHLRUCJQJLRIURF-HFMZCNHASA-N
MW765.90 g/mol
LogP7.01
Rot. Bonds12

About dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate

dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate (PubChem CID 158516534) has the molecular formula C44H51N3O9 and a molecular weight of 765.90 g/mol. Its IUPAC name is dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namedimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
PubChem CID158516534
Molecular FormulaC44H51N3O9
Molecular Weight765.90 g/mol
Exact Mass765.36
IUPAC Namedimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
SMILESCC(C)(C)C.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(=CC=C/C=C(\NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O6.C15H17NO3.C5H12/c1-31-23(29)19(25-21(27)17-11-5-3-6-12-17)15-9-10-16-20(24(30)32-2)26-22(28)18-13-7-4-8-14-18;1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-5(2,3)4/h3-16H,1-2H3,(H,25,27)(H,26,28);4-10H,1-3H3,(H,16,17);1-4H3/b10-9?,19-15-,20-16?;13-10-;
InChIKeyHLRUCJQJLRIURF-HFMZCNHASA-N
XLogP7.01
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate 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

dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
CID 59187976
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
ethene;methyl 2-benzamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate;3-methylbut-2-enal
CID 162210588
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 155172382
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
methyl (Z)-2-(2-benzamidoprop-2-enoylamino)-3-methoxyprop-2-enoate
CID 56971299
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798

Frequently Asked Questions

What is the IUPAC name of dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate?
The IUPAC name of dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate (CID 158516534) is dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate.
What is the SMILES notation for dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate?
The canonical SMILES for dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate is CC(C)(C)C.COC(=O)/C(=C/C=C(C)C)NC(=O)c1ccccc1.COC(=O)C(=CC=C/C=C(\NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1.
What is the InChIKey of dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate?
The InChIKey is HLRUCJQJLRIURF-HFMZCNHASA-N. The full InChI is InChI=1S/C24H22N2O6.C15H17NO3.C5H12/c1-31-23(29)19(25-21(27)17-11-5-3-6-12-17)15-9-10-16-20(24(30)32-2)26-22(28)18-13-7-4-8-14-18;1-11(2)9-10-13(15(18)19-3)16-14(17)12-7-5-4-6-8-12;1-5(2,3)4/h3-16H,1-2H3,(H,25,27)(H,26,28);4-10H,1-3H3,(H,16,17);1-4H3/b10-9?,19-15-,20-16?;13-10-;.
What are the key properties of dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate?
dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate has a molecular weight of 765.90 g/mol, XLogP of 7.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 158516534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).