(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid

C17H12ClNO5 — CID 135574262

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2ccccc2o1
InChIInChI=1S/C17H12ClNO5/c18-11-6-9(7-13(20)16(11)23)5-10(8-15(21)22)17-19-12-3-1-2-4-14(12)24-17/h1-7,20,23H,8H2,(H,21,22)/b10-5+
InChIKeyRIAGCZVWSBVQEO-BJMVGYQFSA-N
MW345.74 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid (PubChem CID 135574262) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
PubChem CID135574262
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2ccccc2o1
InChIInChI=1S/C17H12ClNO5/c18-11-6-9(7-13(20)16(11)23)5-10(8-15(21)22)17-19-12-3-1-2-4-14(12)24-17/h1-7,20,23H,8H2,(H,21,22)/b10-5+
InChIKeyRIAGCZVWSBVQEO-BJMVGYQFSA-N
XLogP3.91
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid (CID 135574262) is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid is O=C(O)C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid?
The InChIKey is RIAGCZVWSBVQEO-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H12ClNO5/c18-11-6-9(7-13(20)16(11)23)5-10(8-15(21)22)17-19-12-3-1-2-4-14(12)24-17/h1-7,20,23H,8H2,(H,21,22)/b10-5+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid has a molecular weight of 345.74 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid is sourced from PubChem (CID 135574262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).