butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid

C33H39ClN2O6 — CID 143139786

About butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid

butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid (PubChem CID 143139786) has the molecular formula C33H39ClN2O6 and a molecular weight of 595.14 g/mol. Its IUPAC name is butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
• PubChem CID: 143139786
• Molecular Formula: C33H39ClN2O6
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.25
• IUPAC Name: butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
• SMILES: C=C(Oc1ccc(CC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)N1CCc2cc(OC)c(OC)cc2C1.CCCC
• InChI: InChI=1S/C29H29ClN2O6.C4H10/c1-18(32-13-12-20-15-26(36-2)27(37-3)16-21(20)17-32)38-22-10-8-19(9-11-22)14-25(29(34)35)31-28(33)23-6-4-5-7-24(23)30;1-3-4-2/h4-11,15-16,25H,1,12-14,17H2,2-3H3,(H,31,33)(H,34,35);3-4H2,1-2H3
• InChIKey: XUAPRWJRRZTHQJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid?

The IUPAC name of butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid (CID 143139786) is butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid.

What is the SMILES notation for butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid?

The canonical SMILES for butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid is C=C(Oc1ccc(CC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)N1CCc2cc(OC)c(OC)cc2C1.CCCC.

What is the InChIKey of butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid?

The InChIKey is XUAPRWJRRZTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O6.C4H10/c1-18(32-13-12-20-15-26(36-2)27(37-3)16-21(20)17-32)38-22-10-8-19(9-11-22)14-25(29(34)35)31-28(33)23-6-4-5-7-24(23)30;1-3-4-2/h4-11,15-16,25H,1,12-14,17H2,2-3H3,(H,31,33)(H,34,35);3-4H2,1-2H3.

What are the key properties of butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid?

butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid has a molecular weight of 595.14 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid is sourced from PubChem (CID 143139786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).