1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid

C24H20ClN3O3 — CID 166632528

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C24H20ClN3O3/c25-22-17(16-5-2-1-3-6-16)7-4-8-19(22)26-23-18-13-15(9-10-21(18)31-27-23)14-28-12-11-20(28)24(29)30/h1-10,13,20H,11-12,14H2,(H,26,27)(H,29,30)
InChIKeyMKYQEAVQAONILU-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.55
Rot. Bonds6

About 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid (PubChem CID 166632528) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid
PubChem CID166632528
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C24H20ClN3O3/c25-22-17(16-5-2-1-3-6-16)7-4-8-19(22)26-23-18-13-15(9-10-21(18)31-27-23)14-28-12-11-20(28)24(29)30/h1-10,13,20H,11-12,14H2,(H,26,27)(H,29,30)
InChIKeyMKYQEAVQAONILU-UHFFFAOYSA-N
XLogP5.55
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 166635628
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid
CID 175374643
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
CID 124851906
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate
CID 129244905
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid (CID 166632528) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid is O=C(O)C1CCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid?
The InChIKey is MKYQEAVQAONILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c25-22-17(16-5-2-1-3-6-16)7-4-8-19(22)26-23-18-13-15(9-10-21(18)31-27-23)14-28-12-11-20(28)24(29)30/h1-10,13,20H,11-12,14H2,(H,26,27)(H,29,30).
What are the key properties of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid has a molecular weight of 433.90 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 166632528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).