2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid

C31H30N2O5 — CID 121332686

About 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid

2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid (PubChem CID 121332686) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
• PubChem CID: 121332686
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccccc3C(C)C)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
• InChI: InChI=1S/C31H30N2O5/c1-19(2)23-10-6-8-12-28(23)38-29-16-14-22(21-13-15-27(37-4)24(17-21)30(34)35)18-26(29)33-31(36)32-25-11-7-5-9-20(25)3/h5-19H,1-4H3,(H,34,35)(H2,32,33,36)
• InChIKey: HHDONDRWAHPXBR-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	7.93
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-(2-propan-2-ylphenoxy)phenyl]benzoic acid?

The IUPAC name of 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid (CID 121332686) is 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid.

What is the SMILES notation for 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid?

The canonical SMILES for 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid is COc1ccc(-c2ccc(Oc3ccccc3C(C)C)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O.

What is the InChIKey of 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid?

The InChIKey is HHDONDRWAHPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19(2)23-10-6-8-12-28(23)38-29-16-14-22(21-13-15-27(37-4)24(17-21)30(34)35)18-26(29)33-31(36)32-25-11-7-5-9-20(25)3/h5-19H,1-4H3,(H,34,35)(H2,32,33,36).

What are the key properties of 2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid?

2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 7.93, 8 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-(2-propan-2-ylphenoxy)phenyl]benzoic acid is sourced from PubChem (CID 121332686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).