2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid

C24H28ClN3O3 — CID 71083436

IUPAC2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(Cl)cc4o3)C(C(C)C)C2)c1
InChIInChI=1S/C24H28ClN3O3/c1-15(2)21-14-27(13-18-9-16(3)8-17(10-18)11-23(29)30)6-7-28(21)24-26-20-5-4-19(25)12-22(20)31-24/h4-5,8-10,12,15,21H,6-7,11,13-14H2,1-3H3,(H,29,30)
InChIKeyIQBRGHNKNQKMTA-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.76
Rot. Bonds6

About 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid

2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid (PubChem CID 71083436) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid
PubChem CID71083436
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(Cl)cc4o3)C(C(C)C)C2)c1
InChIInChI=1S/C24H28ClN3O3/c1-15(2)21-14-27(13-18-9-16(3)8-17(10-18)11-23(29)30)6-7-28(21)24-26-20-5-4-19(25)12-22(20)31-24/h4-5,8-10,12,15,21H,6-7,11,13-14H2,1-3H3,(H,29,30)
InChIKeyIQBRGHNKNQKMTA-UHFFFAOYSA-N
XLogP4.76
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid (CID 71083436) is 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(Cl)cc4o3)C(C(C)C)C2)c1.
What is the InChIKey of 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid?
The InChIKey is IQBRGHNKNQKMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-15(2)21-14-27(13-18-9-16(3)8-17(10-18)11-23(29)30)6-7-28(21)24-26-20-5-4-19(25)12-22(20)31-24/h4-5,8-10,12,15,21H,6-7,11,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid?
2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid has a molecular weight of 441.96 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid is sourced from PubChem (CID 71083436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).