2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid

C32H30N2O5 — CID 121332656

About 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid

2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid (PubChem CID 121332656) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid
• PubChem CID: 121332656
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccc4c(c3)CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
• InChI: InChI=1S/C32H30N2O5/c1-20-7-3-6-10-27(20)33-32(37)34-28-19-24(23-12-15-29(38-2)26(18-23)31(35)36)13-16-30(28)39-25-14-11-21-8-4-5-9-22(21)17-25/h3,6-7,10-19H,4-5,8-9H2,1-2H3,(H,35,36)(H2,33,34,37)
• InChIKey: MWXSALZEKXHOQY-UHFFFAOYSA-N
• XLogP: 7.68
• 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	522.60
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid (CID 121332656) is 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid.

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

The canonical SMILES for 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid is COc1ccc(-c2ccc(Oc3ccc4c(c3)CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O.

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

The InChIKey is MWXSALZEKXHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-20-7-3-6-10-27(20)33-32(37)34-28-19-24(23-12-15-29(38-2)26(18-23)31(35)36)13-16-30(28)39-25-14-11-21-8-4-5-9-22(21)17-25/h3,6-7,10-19H,4-5,8-9H2,1-2H3,(H,35,36)(H2,33,34,37).

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

2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid is sourced from PubChem (CID 121332656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).