2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C24H21ClN2O5 — CID 11597643

IUPAC2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCCc1nc2ccc(Cl)cc2o1)C(=O)O
InChIInChI=1S/C24H21ClN2O5/c1-24(2,23(29)30)27-22(28)17-9-7-14-5-3-4-6-16(14)21(17)31-12-11-20-26-18-10-8-15(25)13-19(18)32-20/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXHGCQPGRSWWCDD-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.85
Rot. Bonds7

About 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 11597643) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID11597643
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCCc1nc2ccc(Cl)cc2o1)C(=O)O
InChIInChI=1S/C24H21ClN2O5/c1-24(2,23(29)30)27-22(28)17-9-7-14-5-3-4-6-16(14)21(17)31-12-11-20-26-18-10-8-15(25)13-19(18)32-20/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXHGCQPGRSWWCDD-UHFFFAOYSA-N
XLogP4.85
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 11597643) is 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCCc1nc2ccc(Cl)cc2o1)C(=O)O.
What is the InChIKey of 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is XHGCQPGRSWWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-24(2,23(29)30)27-22(28)17-9-7-14-5-3-4-6-16(14)21(17)31-12-11-20-26-18-10-8-15(25)13-19(18)32-20/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 452.89 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(6-chloro-1,3-benzoxazol-2-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).