4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate

C16H12NO4- — CID 54712783

IUPAC4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
SMILESO=C(O)/C(=C/c1ccc([O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/p-1/b14-10-
InChIKeyIPDDFWVUGXISJN-UVTDQMKNSA-M
MW282.28 g/mol
LogP1.62
Rot. Bonds4

About 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate

4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate (PubChem CID 54712783) has the molecular formula C16H12NO4- and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate.

Molecular Properties

Compound Name4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
PubChem CID54712783
Molecular FormulaC16H12NO4-
Molecular Weight282.28 g/mol
Exact Mass282.08
IUPAC Name4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
SMILESO=C(O)/C(=C/c1ccc([O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/p-1/b14-10-
InChIKeyIPDDFWVUGXISJN-UVTDQMKNSA-M
XLogP1.62
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
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
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
CID 6209892
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
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate?
The IUPAC name of 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate (CID 54712783) is 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate.
What is the SMILES notation for 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate?
The canonical SMILES for 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate is O=C(O)/C(=C/c1ccc([O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate?
The InChIKey is IPDDFWVUGXISJN-UVTDQMKNSA-M. The full InChI is InChI=1S/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/p-1/b14-10-.
What are the key properties of 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate?
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate has a molecular weight of 282.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate is sourced from PubChem (CID 54712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).