2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid

C24H25ClN2O3 — CID 68892824

IUPAC2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cnc(Nc4cccc(CCl)c4)o3)cc2)CC1
InChIInChI=1S/C24H25ClN2O3/c25-14-17-2-1-3-21(12-17)27-24-26-15-22(30-24)20-10-8-19(9-11-20)18-6-4-16(5-7-18)13-23(28)29/h1-3,8-12,15-16,18H,4-7,13-14H2,(H,26,27)(H,28,29)
InChIKeyDJUZWXSXQABXQD-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.57
Rot. Bonds7

About 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 68892824) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID68892824
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cnc(Nc4cccc(CCl)c4)o3)cc2)CC1
InChIInChI=1S/C24H25ClN2O3/c25-14-17-2-1-3-21(12-17)27-24-26-15-22(30-24)20-10-8-19(9-11-20)18-6-4-16(5-7-18)13-23(28)29/h1-3,8-12,15-16,18H,4-7,13-14H2,(H,26,27)(H,28,29)
InChIKeyDJUZWXSXQABXQD-UHFFFAOYSA-N
XLogP6.57
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic 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-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid (CID 68892824) is 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cnc(Nc4cccc(CCl)c4)o3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is DJUZWXSXQABXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c25-14-17-2-1-3-21(12-17)27-24-26-15-22(30-24)20-10-8-19(9-11-20)18-6-4-16(5-7-18)13-23(28)29/h1-3,8-12,15-16,18H,4-7,13-14H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 424.93 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68892824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).