(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide

C19H23ClN2O — CID 134504084

IUPAC(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
SMILESC=C/C=C(\C)C(=O)N/C=C/C=C(/Cl)C(=CC)C(=C)/N=C/CC=C
InChIInChI=1S/C19H23ClN2O/c1-6-9-13-21-16(5)17(8-3)18(20)12-10-14-22-19(23)15(4)11-7-2/h6-8,10-14H,1-2,5,9H2,3-4H3,(H,22,23)/b14-10+,15-11+,17-8-,18-12+,21-13+
InChIKeyLBGJAVYDGHPJFN-YKDOYDNMSA-N
MW330.86 g/mol
LogP4.98
Rot. Bonds9

About (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide

(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide (PubChem CID 134504084) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
PubChem CID134504084
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
SMILESC=C/C=C(\C)C(=O)N/C=C/C=C(/Cl)C(=CC)C(=C)/N=C/CC=C
InChIInChI=1S/C19H23ClN2O/c1-6-9-13-21-16(5)17(8-3)18(20)12-10-14-22-19(23)15(4)11-7-2/h6-8,10-14H,1-2,5,9H2,3-4H3,(H,22,23)/b14-10+,15-11+,17-8-,18-12+,21-13+
InChIKeyLBGJAVYDGHPJFN-YKDOYDNMSA-N
XLogP4.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The IUPAC name of (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide (CID 134504084) is (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide is C=C/C=C(\C)C(=O)N/C=C/C=C(/Cl)C(=CC)C(=C)/N=C/CC=C.
What is the InChIKey of (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The InChIKey is LBGJAVYDGHPJFN-YKDOYDNMSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-6-9-13-21-16(5)17(8-3)18(20)12-10-14-22-19(23)15(4)11-7-2/h6-8,10-14H,1-2,5,9H2,3-4H3,(H,22,23)/b14-10+,15-11+,17-8-,18-12+,21-13+.
What are the key properties of (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide has a molecular weight of 330.86 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 134504084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).