5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid

C31H27FN2O5 — CID 121332569

About 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid

5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid (PubChem CID 121332569) has the molecular formula C31H27FN2O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid
• PubChem CID: 121332569
• Molecular Formula: C31H27FN2O5
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.19
• IUPAC Name: 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid
• SMILES: COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3F)c2)cc1C(=O)O
• InChI: InChI=1S/C31H27FN2O5/c1-38-27-15-13-20(17-23(27)30(35)36)21-14-16-29(39-28-12-6-8-19-7-2-3-9-22(19)28)26(18-21)34-31(37)33-25-11-5-4-10-24(25)32/h4-6,8,10-18H,2-3,7,9H2,1H3,(H,35,36)(H2,33,34,37)
• InChIKey: DDKVQMQLVDEEOL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid?

The IUPAC name of 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid (CID 121332569) is 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid?

The canonical SMILES for 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3F)c2)cc1C(=O)O.

What is the InChIKey of 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid?

The InChIKey is DDKVQMQLVDEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O5/c1-38-27-15-13-20(17-23(27)30(35)36)21-14-16-29(39-28-12-6-8-19-7-2-3-9-22(19)28)26(18-21)34-31(37)33-25-11-5-4-10-24(25)32/h4-6,8,10-18H,2-3,7,9H2,1H3,(H,35,36)(H2,33,34,37).

What are the key properties of 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid?

5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid has a molecular weight of 526.56 g/mol, XLogP of 7.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 121332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).