(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid

C12H8O4 — CID 119091472

IUPAC(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C12H8O4/c13-11(14)5-2-8-1-4-10-9(7-8)3-6-12(15)16-10/h1-7H,(H,13,14)/b5-2+
InChIKeyVYHBWJVLOKTHET-GORDUTHDSA-N
MW216.19 g/mol
LogP1.89
Rot. Bonds2

About (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid

(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid (PubChem CID 119091472) has the molecular formula C12H8O4 and a molecular weight of 216.19 g/mol. Its IUPAC name is (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
PubChem CID119091472
Molecular FormulaC12H8O4
Molecular Weight216.19 g/mol
Exact Mass216.04
IUPAC Name(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C12H8O4/c13-11(14)5-2-8-1-4-10-9(7-8)3-6-12(15)16-10/h1-7H,(H,13,14)/b5-2+
InChIKeyVYHBWJVLOKTHET-GORDUTHDSA-N
XLogP1.89
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
CID 90793049
(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 170873430
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;7-hydroxychromen-2-one;3-(2-hydroxyphenyl)prop-2-enoic acid;3-(3-hydroxyphenyl)prop-2-enoic acid
CID 173309607
(2-oxochromen-6-yl)carbamic acid
CID 18427920
(E)-3-[2-(cyanomethyl)-1,3-benzoxazol-5-yl]prop-2-enoic acid
CID 118820251
acetic acid;7-hydroxychromen-2-one
CID 88810969
6-(2-oxopropoxy)chromen-2-one
CID 58420964
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid (CID 119091472) is (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2oc(=O)ccc2c1.
What is the InChIKey of (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The InChIKey is VYHBWJVLOKTHET-GORDUTHDSA-N. The full InChI is InChI=1S/C12H8O4/c13-11(14)5-2-8-1-4-10-9(7-8)3-6-12(15)16-10/h1-7H,(H,13,14)/b5-2+.
What are the key properties of (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid?
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxochromen-6-yl)prop-2-enoic acid is sourced from PubChem (CID 119091472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).