(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one

C17H16BNO4 — CID 57387095

IUPAC(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1N
InChIInChI=1S/C17H16BNO4/c1-22-17-9-12(5-6-15(17)19)16(20)7-3-11-2-4-13-10-23-18(21)14(13)8-11/h2-9,21H,10,19H2,1H3/b7-3+
InChIKeyTZSMAQGCHSEKGA-XVNBXDOJSA-N
MW309.13 g/mol
LogP1.39
Rot. Bonds4

About (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one

(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (PubChem CID 57387095) has the molecular formula C17H16BNO4 and a molecular weight of 309.13 g/mol. Its IUPAC name is (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
PubChem CID57387095
Molecular FormulaC17H16BNO4
Molecular Weight309.13 g/mol
Exact Mass309.12
IUPAC Name(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1N
InChIInChI=1S/C17H16BNO4/c1-22-17-9-12(5-6-15(17)19)16(20)7-3-11-2-4-13-10-23-18(21)14(13)8-11/h2-9,21H,10,19H2,1H3/b7-3+
InChIKeyTZSMAQGCHSEKGA-XVNBXDOJSA-N
XLogP1.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (CID 57387095) is (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1N.
What is the InChIKey of (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The InChIKey is TZSMAQGCHSEKGA-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H16BNO4/c1-22-17-9-12(5-6-15(17)19)16(20)7-3-11-2-4-13-10-23-18(21)14(13)8-11/h2-9,21H,10,19H2,1H3/b7-3+.
What are the key properties of (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
(E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one has a molecular weight of 309.13 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-3-methoxyphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one is sourced from PubChem (CID 57387095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).