2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid

C22H18ClN3O3 — CID 166631090

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H18ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-11,24H,12-13H2,(H,25,26)(H,27,28)
InChIKeyMOCNSSGHYGICHE-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.07
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid

2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid (PubChem CID 166631090) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid
PubChem CID166631090
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H18ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-11,24H,12-13H2,(H,25,26)(H,27,28)
InChIKeyMOCNSSGHYGICHE-UHFFFAOYSA-N
XLogP5.07
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid (CID 166631090) is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid is O=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid?
The InChIKey is MOCNSSGHYGICHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-11,24H,12-13H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid?
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid has a molecular weight of 407.86 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]acetic acid is sourced from PubChem (CID 166631090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).