2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C28H28N2O5 — CID 71061696

About 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061696) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 71061696
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)ccc2C1=O
• InChI: InChI=1S/C28H28N2O5/c1-3-28(17-25(31)32)15-14-20-16-19(6-13-24(20)26(28)33)18-4-7-21(8-5-18)29-27(34)30-22-9-11-23(35-2)12-10-22/h4-13,16H,3,14-15,17H2,1-2H3,(H,31,32)(H2,29,30,34)
• InChIKey: WPBPDPKLVHQAGO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061696) is 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)ccc2C1=O.

What is the InChIKey of 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is WPBPDPKLVHQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-28(17-25(31)32)15-14-20-16-19(6-13-24(20)26(28)33)18-4-7-21(8-5-18)29-27(34)30-22-9-11-23(35-2)12-10-22/h4-13,16H,3,14-15,17H2,1-2H3,(H,31,32)(H2,29,30,34).

What are the key properties of 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?

2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).