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

C36H30O13 — CID 173309607

IUPAC3-(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
SMILESO=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1cccc(O)c1.O=C(O)C=Cc1ccccc1O.O=c1ccc2ccc(O)cc2o1
InChIInChI=1S/C9H8O4.C9H6O3.2C9H8O3/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;10-8-3-1-2-7(6-8)4-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12/h1-5,10-11H,(H,12,13);1-5,10H;2*1-6,10H,(H,11,12)
InChIKeyWTFUKEPYLHRONZ-UHFFFAOYSA-N
MW670.62 g/mol
LogP5.67
Rot. Bonds6

About 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

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 (PubChem CID 173309607) has the molecular formula C36H30O13 and a molecular weight of 670.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID173309607
Molecular FormulaC36H30O13
Molecular Weight670.62 g/mol
Exact Mass670.17
IUPAC Name3-(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
SMILESO=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1cccc(O)c1.O=C(O)C=Cc1ccccc1O.O=c1ccc2ccc(O)cc2o1
InChIInChI=1S/C9H8O4.C9H6O3.2C9H8O3/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;10-8-3-1-2-7(6-8)4-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12/h1-5,10-11H,(H,12,13);1-5,10H;2*1-6,10H,(H,11,12)
InChIKeyWTFUKEPYLHRONZ-UHFFFAOYSA-N
XLogP5.67
TPSA243.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 55.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
acetic acid;7-hydroxychromen-2-one
CID 88810969
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
7-hydroxychromen-2-one;phosphoric acid
CID 87360141
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 10979753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1cccc(O)c1.O=C(O)C=Cc1ccccc1O.O=c1ccc2ccc(O)cc2o1.
What is the InChIKey of 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?
The InChIKey is WTFUKEPYLHRONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C9H6O3.2C9H8O3/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;10-8-3-1-2-7(6-8)4-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12/h1-5,10-11H,(H,12,13);1-5,10H;2*1-6,10H,(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 670.62 g/mol, XLogP of 5.67, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173309607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).