ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene

C41H51N3O2 — CID 143116000

IUPACethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene
SMILESC/C=C(\C)C/C=C\C(=C/C)c1cn(CC(=O)NC(C)c2cccc3ccccc23)c(/C=C/c2ccc(OC)cc2)n1.C=CC.CC
InChIInChI=1S/C36H39N3O2.C3H6.C2H6/c1-6-26(3)12-10-14-29(7-2)34-24-39(35(38-34)23-20-28-18-21-31(41-5)22-19-28)25-36(40)37-27(4)32-17-11-15-30-13-8-9-16-33(30)32;1-3-2;1-2/h6-11,13-24,27H,12,25H2,1-5H3,(H,37,40);3H,1H2,2H3;1-2H3/b14-10-,23-20+,26-6+,29-7+;;
InChIKeyXLMAEGUJEOXCLG-YHQAHNMOSA-N
MW617.88 g/mol
LogP10.63
Rot. Bonds11

About ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene

ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene (PubChem CID 143116000) has the molecular formula C41H51N3O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene
PubChem CID143116000
Molecular FormulaC41H51N3O2
Molecular Weight617.88 g/mol
Exact Mass617.40
IUPAC Nameethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene
SMILESC/C=C(\C)C/C=C\C(=C/C)c1cn(CC(=O)NC(C)c2cccc3ccccc23)c(/C=C/c2ccc(OC)cc2)n1.C=CC.CC
InChIInChI=1S/C36H39N3O2.C3H6.C2H6/c1-6-26(3)12-10-14-29(7-2)34-24-39(35(38-34)23-20-28-18-21-31(41-5)22-19-28)25-36(40)37-27(4)32-17-11-15-30-13-8-9-16-33(30)32;1-3-2;1-2/h6-11,13-24,27H,12,25H2,1-5H3,(H,37,40);3H,1H2,2H3;1-2H3/b14-10-,23-20+,26-6+,29-7+;;
InChIKeyXLMAEGUJEOXCLG-YHQAHNMOSA-N
XLogP10.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene?
The IUPAC name of ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene (CID 143116000) is ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene.
What is the SMILES notation for ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene?
The canonical SMILES for ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene is C/C=C(\C)C/C=C\C(=C/C)c1cn(CC(=O)NC(C)c2cccc3ccccc23)c(/C=C/c2ccc(OC)cc2)n1.C=CC.CC.
What is the InChIKey of ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene?
The InChIKey is XLMAEGUJEOXCLG-YHQAHNMOSA-N. The full InChI is InChI=1S/C36H39N3O2.C3H6.C2H6/c1-6-26(3)12-10-14-29(7-2)34-24-39(35(38-34)23-20-28-18-21-31(41-5)22-19-28)25-36(40)37-27(4)32-17-11-15-30-13-8-9-16-33(30)32;1-3-2;1-2/h6-11,13-24,27H,12,25H2,1-5H3,(H,37,40);3H,1H2,2H3;1-2H3/b14-10-,23-20+,26-6+,29-7+;;.
What are the key properties of ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene?
ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene has a molecular weight of 617.88 g/mol, XLogP of 10.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(2E,4Z,7E)-7-methylnona-2,4,7-trien-3-yl]imidazol-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide;prop-1-ene is sourced from PubChem (CID 143116000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).