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

C24H20ClN3O3 — CID 166635628

IUPAC1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C24H20ClN3O3/c25-22-18(16-5-2-1-3-6-16)7-4-8-20(22)26-23-19-11-15(9-10-21(19)31-27-23)12-28-13-17(14-28)24(29)30/h1-11,17H,12-14H2,(H,26,27)(H,29,30)
InChIKeyPJDATXVDRZQVQI-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.41
Rot. Bonds6

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

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 166635628) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID166635628
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIInChI=1S/C24H20ClN3O3/c25-22-18(16-5-2-1-3-6-16)7-4-8-20(22)26-23-19-11-15(9-10-21(19)31-27-23)12-28-13-17(14-28)24(29)30/h1-11,17H,12-14H2,(H,26,27)(H,29,30)
InChIKeyPJDATXVDRZQVQI-UHFFFAOYSA-N
XLogP5.41
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 ≤ 55.41
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-2-carboxylic acid
CID 166632528
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid
CID 175374643
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026658
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026665
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 166534851

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 166635628) is 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1.
What is the InChIKey of 1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PJDATXVDRZQVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c25-22-18(16-5-2-1-3-6-16)7-4-8-20(22)26-23-19-11-15(9-10-21(19)31-27-23)12-28-13-17(14-28)24(29)30/h1-11,17H,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-3-carboxylic acid?
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 433.90 g/mol, XLogP of 5.41, 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-3-carboxylic acid is sourced from PubChem (CID 166635628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).