(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid

C31H26N2O6 — CID 23920498

About (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid

(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid (PubChem CID 23920498) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
• PubChem CID: 23920498
• Molecular Formula: C31H26N2O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.18
• IUPAC Name: (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
• SMILES: N#Cc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@@H](CC/C=C/C(=O)O)Oc2ccccc2)cc1
• InChI: InChI=1S/C31H26N2O6/c32-20-21-14-16-22(17-15-21)33-31(37)39-30(26-18-19-27(34)25-11-5-4-10-24(25)26)28(12-6-7-13-29(35)36)38-23-8-2-1-3-9-23/h1-5,7-11,13-19,28,30,34H,6,12H2,(H,33,37)(H,35,36)/b13-7+/t28-,30-/m1/s1
• InChIKey: QWYQVWIXTZCXFE-ZZKAXMNNSA-N
• XLogP: 6.58
• TPSA: 128.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid?

The IUPAC name of (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid (CID 23920498) is (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid.

What is the SMILES notation for (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid?

The canonical SMILES for (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid is N#Cc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@@H](CC/C=C/C(=O)O)Oc2ccccc2)cc1.

What is the InChIKey of (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid?

The InChIKey is QWYQVWIXTZCXFE-ZZKAXMNNSA-N. The full InChI is InChI=1S/C31H26N2O6/c32-20-21-14-16-22(17-15-21)33-31(37)39-30(26-18-19-27(34)25-11-5-4-10-24(25)26)28(12-6-7-13-29(35)36)38-23-8-2-1-3-9-23/h1-5,7-11,13-19,28,30,34H,6,12H2,(H,33,37)(H,35,36)/b13-7+/t28-,30-/m1/s1.

What are the key properties of (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid?

(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid has a molecular weight of 522.56 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid is sourced from PubChem (CID 23920498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).