dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate

C23H21NO6 — CID 59187976

IUPACdimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
SMILESCOC(=O)/C(=C\C=C(/NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-29-22(27)18(15-20(25)16-9-5-3-6-10-16)13-14-19(23(28)30-2)24-21(26)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3,(H,24,26)/b18-13-,19-14-
InChIKeyHKBUDSZLAMEECA-SXQSXHJWSA-N
MW407.42 g/mol
LogP2.85
Rot. Bonds8

About dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate

dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate (PubChem CID 59187976) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
PubChem CID59187976
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namedimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
SMILESCOC(=O)/C(=C\C=C(/NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-29-22(27)18(15-20(25)16-9-5-3-6-10-16)13-14-19(23(28)30-2)24-21(26)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3,(H,24,26)/b18-13-,19-14-
InChIKeyHKBUDSZLAMEECA-SXQSXHJWSA-N
XLogP2.85
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
CID 158516534
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
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methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
methyl (E)-2-benzamido-3-(2-hydroxynaphthalen-1-yl)prop-2-enoate
CID 10315660
methyl (Z)-2-(2-benzamidoprop-2-enoylamino)-3-methoxyprop-2-enoate
CID 56971299
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate (CID 59187976) is dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate is COC(=O)/C(=C\C=C(/NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1.
What is the InChIKey of dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate?
The InChIKey is HKBUDSZLAMEECA-SXQSXHJWSA-N. The full InChI is InChI=1S/C23H21NO6/c1-29-22(27)18(15-20(25)16-9-5-3-6-10-16)13-14-19(23(28)30-2)24-21(26)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3,(H,24,26)/b18-13-,19-14-.
What are the key properties of dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate?
dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate has a molecular weight of 407.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate is sourced from PubChem (CID 59187976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).