2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine

C23H20Cl2N2O4 — CID 70429921

IUPAC2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1ccccc1-c1nc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2o1
InChIInChI=1S/C20H11Cl2NO4.C3H9N/c21-15-7-5-11(9-16(15)22)26-12-6-8-17-18(10-12)27-19(23-17)13-3-1-2-4-14(13)20(24)25;1-3(2)4/h1-10H,(H,24,25);3H,4H2,1-2H3
InChIKeyVSARUKYEFXJDEK-UHFFFAOYSA-N
MW459.33 g/mol
LogP6.65
Rot. Bonds4

About 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine

2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine (PubChem CID 70429921) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine.

Molecular Properties

Compound Name2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine
PubChem CID70429921
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Name2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1ccccc1-c1nc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2o1
InChIInChI=1S/C20H11Cl2NO4.C3H9N/c21-15-7-5-11(9-16(15)22)26-12-6-8-17-18(10-12)27-19(23-17)13-3-1-2-4-14(13)20(24)25;1-3(2)4/h1-10H,(H,24,25);3H,4H2,1-2H3
InChIKeyVSARUKYEFXJDEK-UHFFFAOYSA-N
XLogP6.65
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium
CID 134111175
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)benzoic acid
CID 82719722
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-phenylmethanone
CID 122383206
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 110494772
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
CID 23972173
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate
CID 158701950
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
CID 97033546

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine?
The IUPAC name of 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine (CID 70429921) is 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine.
What is the SMILES notation for 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine?
The canonical SMILES for 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine is CC(C)N.O=C(O)c1ccccc1-c1nc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2o1.
What is the InChIKey of 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine?
The InChIKey is VSARUKYEFXJDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO4.C3H9N/c21-15-7-5-11(9-16(15)22)26-12-6-8-17-18(10-12)27-19(23-17)13-3-1-2-4-14(13)20(24)25;1-3(2)4/h1-10H,(H,24,25);3H,4H2,1-2H3.
What are the key properties of 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine?
2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine has a molecular weight of 459.33 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dichlorophenoxy)-1,3-benzoxazol-2-yl]benzoic acid;propan-2-amine is sourced from PubChem (CID 70429921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).