benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C20H23NO3 — CID 130271131

IUPACbenzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC/C=C\C(=C/C)C1CC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-4-9-16(5-2)17-12-18(22)21-14(3)19(17)20(23)24-13-15-10-7-6-8-11-15/h4-11,17H,12-13H2,1-3H3,(H,21,22)/b9-4-,16-5+
InChIKeyDZQSBTFUULYJBQ-UYMKHMDOSA-N
MW325.41 g/mol
LogP3.66
Rot. Bonds5

About benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 130271131) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID130271131
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC/C=C\C(=C/C)C1CC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-4-9-16(5-2)17-12-18(22)21-14(3)19(17)20(23)24-13-15-10-7-6-8-11-15/h4-11,17H,12-13H2,1-3H3,(H,21,22)/b9-4-,16-5+
InChIKeyDZQSBTFUULYJBQ-UYMKHMDOSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2864982
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CID 659057
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CID 9825923
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CID 9933719
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CID 10551147
CID 10551147
CID 11799044
CID 11799044
CID 2727783
CID 2727783
CID 15989860
CID 15989860
CID 15989862
CID 15989862
CID 2867180
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CID 2891592
CID 2891592
CID 15989793
CID 15989793

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 130271131) is benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is C/C=C\C(=C/C)C1CC(=O)NC(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is DZQSBTFUULYJBQ-UYMKHMDOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-9-16(5-2)17-12-18(22)21-14(3)19(17)20(23)24-13-15-10-7-6-8-11-15/h4-11,17H,12-13H2,1-3H3,(H,21,22)/b9-4-,16-5+.
What are the key properties of benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 130271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).