2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

C34H38ClN3O4 — CID 146342263

About 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 146342263) has the molecular formula C34H38ClN3O4 and a molecular weight of 588.15 g/mol. Its IUPAC name is 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
• PubChem CID: 146342263
• Molecular Formula: C34H38ClN3O4
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.26
• IUPAC Name: 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
• SMILES: C=C/C=C(\C=C(\C)CC#N)C[C@H](CO)NC(=O)c1cc(-c2ccc(CNC(C)c3ccc(C)cc3)o2)c(OC)cc1Cl
• InChI: InChI=1S/C34H38ClN3O4/c1-6-7-25(16-23(3)14-15-36)17-27(21-39)38-34(40)29-18-30(33(41-5)19-31(29)35)32-13-12-28(42-32)20-37-24(4)26-10-8-22(2)9-11-26/h6-13,16,18-19,24,27,37,39H,1,14,17,20-21H2,2-5H3,(H,38,40)/b23-16-,25-7+/t24?,27-/m1/s1
• InChIKey: JWAZUQPKTLUJRQ-SWMBMDJLSA-N
• XLogP: 7.22
• TPSA: 107.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 146342263) is 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is C=C/C=C(\C=C(\C)CC#N)C[C@H](CO)NC(=O)c1cc(-c2ccc(CNC(C)c3ccc(C)cc3)o2)c(OC)cc1Cl.

What is the InChIKey of 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The InChIKey is JWAZUQPKTLUJRQ-SWMBMDJLSA-N. The full InChI is InChI=1S/C34H38ClN3O4/c1-6-7-25(16-23(3)14-15-36)17-27(21-39)38-34(40)29-18-30(33(41-5)19-31(29)35)32-13-12-28(42-32)20-37-24(4)26-10-8-22(2)9-11-26/h6-13,16,18-19,24,27,37,39H,1,14,17,20-21H2,2-5H3,(H,38,40)/b23-16-,25-7+/t24?,27-/m1/s1.

What are the key properties of 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 588.15 g/mol, XLogP of 7.22, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R,4Z)-4-[(Z)-3-cyano-2-methylprop-1-enyl]-1-hydroxyhepta-4,6-dien-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 146342263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).