2-carboxy-3-phenylprop-2-enoate

C10H7O4- — CID 5248661

IUPAC2-carboxy-3-phenylprop-2-enoate
SMILESO=C([O-])C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/p-1
InChIKeyKXTAOXNYQGASTA-UHFFFAOYSA-M
MW191.16 g/mol
LogP-0.10
Rot. Bonds3

About 2-carboxy-3-phenylprop-2-enoate

2-carboxy-3-phenylprop-2-enoate (PubChem CID 5248661) has the molecular formula C10H7O4- and a molecular weight of 191.16 g/mol. Its IUPAC name is 2-carboxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-carboxy-3-phenylprop-2-enoate
PubChem CID5248661
Molecular FormulaC10H7O4-
Molecular Weight191.16 g/mol
Exact Mass191.03
IUPAC Name2-carboxy-3-phenylprop-2-enoate
SMILESO=C([O-])C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/p-1
InChIKeyKXTAOXNYQGASTA-UHFFFAOYSA-M
XLogP-0.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(dihydroxycarbamoyl)-3-phenylprop-2-enoic acid
CID 87495750
(E)-2-fluoro-3-phenylprop-2-enoate
CID 20564685
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
CID 144576861
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3-phenylprop-2-enoate?
The IUPAC name of 2-carboxy-3-phenylprop-2-enoate (CID 5248661) is 2-carboxy-3-phenylprop-2-enoate.
What is the SMILES notation for 2-carboxy-3-phenylprop-2-enoate?
The canonical SMILES for 2-carboxy-3-phenylprop-2-enoate is O=C([O-])C(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-carboxy-3-phenylprop-2-enoate?
The InChIKey is KXTAOXNYQGASTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/p-1.
What are the key properties of 2-carboxy-3-phenylprop-2-enoate?
2-carboxy-3-phenylprop-2-enoate has a molecular weight of 191.16 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3-phenylprop-2-enoate is sourced from PubChem (CID 5248661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).