(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

C35H32ClNO7 — CID 178074742

About (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 178074742) has the molecular formula C35H32ClNO7 and a molecular weight of 614.09 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 178074742
• Molecular Formula: C35H32ClNO7
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.19
• IUPAC Name: (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3ccc4ccc(=O)oc4c3)c(CN[C@@H](C(=O)O)C(C)O)cc2Cl)cccc1-c1ccccc1
• InChI: InChI=1S/C35H32ClNO7/c1-21-26(9-6-10-28(21)24-7-4-3-5-8-24)20-43-32-17-30(27(16-29(32)36)18-37-34(22(2)38)35(40)41)42-19-23-11-12-25-13-14-33(39)44-31(25)15-23/h3-17,22,34,37-38H,18-20H2,1-2H3,(H,40,41)/t22?,34-/m1/s1
• InChIKey: HERIFZPUCBJWCS-GRPHPISSSA-N
• XLogP: 6.50
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 178074742) is (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3ccc4ccc(=O)oc4c3)c(CN[C@@H](C(=O)O)C(C)O)cc2Cl)cccc1-c1ccccc1.

What is the InChIKey of (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is HERIFZPUCBJWCS-GRPHPISSSA-N. The full InChI is InChI=1S/C35H32ClNO7/c1-21-26(9-6-10-28(21)24-7-4-3-5-8-24)20-43-32-17-30(27(16-29(32)36)18-37-34(22(2)38)35(40)41)42-19-23-11-12-25-13-14-33(39)44-31(25)15-23/h3-17,22,34,37-38H,18-20H2,1-2H3,(H,40,41)/t22?,34-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 614.09 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 178074742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).