(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid

C16H14BNO5 — CID 10913942

IUPAC(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(B(O)O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H14BNO5/c19-15(12-4-2-1-3-5-12)18-14(16(20)21)10-11-6-8-13(9-7-11)17(22)23/h1-10,22-23H,(H,18,19)(H,20,21)/b14-10-
InChIKeyUCXOVWJZSMISCS-UVTDQMKNSA-N
MW311.10 g/mol
LogP0.22
Rot. Bonds5

About (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid

(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid (PubChem CID 10913942) has the molecular formula C16H14BNO5 and a molecular weight of 311.10 g/mol. Its IUPAC name is (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
PubChem CID10913942
Molecular FormulaC16H14BNO5
Molecular Weight311.10 g/mol
Exact Mass311.10
IUPAC Name(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(B(O)O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H14BNO5/c19-15(12-4-2-1-3-5-12)18-14(16(20)21)10-11-6-8-13(9-7-11)17(22)23/h1-10,22-23H,(H,18,19)(H,20,21)/b14-10-
InChIKeyUCXOVWJZSMISCS-UVTDQMKNSA-N
XLogP0.22
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(E)-2-benzamidobut-2-enoic acid
CID 15472529
2-benzamidopenta-2,4-dienoic acid
CID 87146493
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid (CID 10913942) is (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid is O=C(O)/C(=C/c1ccc(B(O)O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid?
The InChIKey is UCXOVWJZSMISCS-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H14BNO5/c19-15(12-4-2-1-3-5-12)18-14(16(20)21)10-11-6-8-13(9-7-11)17(22)23/h1-10,22-23H,(H,18,19)(H,20,21)/b14-10-.
What are the key properties of (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid?
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid has a molecular weight of 311.10 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid is sourced from PubChem (CID 10913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).