4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid

C15H14Cl2N2O6 — CID 66756721

IUPAC4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C15H14Cl2N2O6/c1-2-3-24-15(23)19-9(6-11(20)21)12(22)14-18-10-5-7(16)4-8(17)13(10)25-14/h2,4-5,9,12,22H,1,3,6H2,(H,19,23)(H,20,21)
InChIKeyYTHOAOZHSPPRNT-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.92
Rot. Bonds7

About 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid

4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 66756721) has the molecular formula C15H14Cl2N2O6 and a molecular weight of 389.19 g/mol. Its IUPAC name is 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID66756721
Molecular FormulaC15H14Cl2N2O6
Molecular Weight389.19 g/mol
Exact Mass388.02
IUPAC Name4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C15H14Cl2N2O6/c1-2-3-24-15(23)19-9(6-11(20)21)12(22)14-18-10-5-7(16)4-8(17)13(10)25-14/h2,4-5,9,12,22H,1,3,6H2,(H,19,23)(H,20,21)
InChIKeyYTHOAOZHSPPRNT-UHFFFAOYSA-N
XLogP2.92
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid (CID 66756721) is 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)NC(CC(=O)O)C(O)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is YTHOAOZHSPPRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O6/c1-2-3-24-15(23)19-9(6-11(20)21)12(22)14-18-10-5-7(16)4-8(17)13(10)25-14/h2,4-5,9,12,22H,1,3,6H2,(H,19,23)(H,20,21).
What are the key properties of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid?
4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 389.19 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 66756721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).