(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

C37H26N2O8 — CID 136698354

About (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 136698354) has the molecular formula C37H26N2O8 and a molecular weight of 626.62 g/mol. Its IUPAC name is (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 136698354
• Molecular Formula: C37H26N2O8
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.17
• IUPAC Name: (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C(Oc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@H](Cc2ccc(O)cc2)C(=O)O)cc2ccccc12)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C37H26N2O8/c40-28-16-9-22(10-17-28)19-31(36(42)43)38-21-26-20-25-6-2-4-8-30(25)34(35(26)41)33-29-7-3-1-5-23(29)13-18-32(33)47-37(44)24-11-14-27(15-12-24)39(45)46/h1-18,20-21,31,40-41H,19H2,(H,42,43)/b38-21+/t31-/m1/s1
• InChIKey: BQEDQQXXQCPGFR-LQXUJBIFSA-N
• XLogP: 7.31
• TPSA: 159.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (CID 136698354) is (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(Oc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@H](Cc2ccc(O)cc2)C(=O)O)cc2ccccc12)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is BQEDQQXXQCPGFR-LQXUJBIFSA-N. The full InChI is InChI=1S/C37H26N2O8/c40-28-16-9-22(10-17-28)19-31(36(42)43)38-21-26-20-25-6-2-4-8-30(25)34(35(26)41)33-29-7-3-1-5-23(29)13-18-32(33)47-37(44)24-11-14-27(15-12-24)39(45)46/h1-18,20-21,31,40-41H,19H2,(H,42,43)/b38-21+/t31-/m1/s1.

What are the key properties of (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?

(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 626.62 g/mol, XLogP of 7.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 136698354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).