ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide

C42H54N4O7 — CID 143515802

About ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide

ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide (PubChem CID 143515802) has the molecular formula C42H54N4O7 and a molecular weight of 726.92 g/mol. Its IUPAC name is ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide.

Molecular Properties

• Compound Name: ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide
• PubChem CID: 143515802
• Molecular Formula: C42H54N4O7
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.40
• IUPAC Name: ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide
• SMILES: CC.[H]/N=C/C1C/C(=C\C)CN1C(=O)c1ccc(OCc2cc(COc3cc(/N=C/C(C/C(C)=C\C)NC=O)c(C)cc3OC)cc(OC)c2)c(OC)c1
• InChI: InChI=1S/C40H48N4O7.C2H6/c1-8-26(3)12-32(43-25-45)21-42-35-19-39(37(48-6)13-27(35)4)51-24-30-14-29(16-34(17-30)47-5)23-50-36-11-10-31(18-38(36)49-7)40(46)44-22-28(9-2)15-33(44)20-41;1-2/h8-11,13-14,16-21,25,32-33,41H,12,15,22-24H2,1-7H3,(H,43,45);1-2H3/b26-8-,28-9+,41-20+,42-21+
• InChIKey: JQDFAXWJGVXNID-PDGDWHGBSA-N
• XLogP: 8.19
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide?

The IUPAC name of ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide (CID 143515802) is ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide.

What is the SMILES notation for ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide?

The canonical SMILES for ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide is CC.[H]/N=C/C1C/C(=C\C)CN1C(=O)c1ccc(OCc2cc(COc3cc(/N=C/C(C/C(C)=C\C)NC=O)c(C)cc3OC)cc(OC)c2)c(OC)c1.

What is the InChIKey of ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide?

The InChIKey is JQDFAXWJGVXNID-PDGDWHGBSA-N. The full InChI is InChI=1S/C40H48N4O7.C2H6/c1-8-26(3)12-32(43-25-45)21-42-35-19-39(37(48-6)13-27(35)4)51-24-30-14-29(16-34(17-30)47-5)23-50-36-11-10-31(18-38(36)49-7)40(46)44-22-28(9-2)15-33(44)20-41;1-2/h8-11,13-14,16-21,25,32-33,41H,12,15,22-24H2,1-7H3,(H,43,45);1-2H3/b26-8-,28-9+,41-20+,42-21+;.

What are the key properties of ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide?

ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide has a molecular weight of 726.92 g/mol, XLogP of 8.19, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[(Z)-1-[5-[[3-[[4-[(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-methoxyphenyl]methoxy]-4-methoxy-2-methylphenyl]imino-4-methylhex-4-en-2-yl]formamide is sourced from PubChem (CID 143515802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).