2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid

C16H12O6 — CID 96892114

IUPAC2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(C(=O)/C=C\c2ccccc2O)c(O)cc1O
InChIInChI=1S/C16H12O6/c17-12-4-2-1-3-9(12)5-6-13(18)10-7-11(16(21)22)15(20)8-14(10)19/h1-8,17,19-20H,(H,21,22)/b6-5-
InChIKeyUUPGDVDSPBUICO-WAYWQWQTSA-N
MW300.27 g/mol
LogP2.40
Rot. Bonds4

About 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid

2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid (PubChem CID 96892114) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
PubChem CID96892114
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(C(=O)/C=C\c2ccccc2O)c(O)cc1O
InChIInChI=1S/C16H12O6/c17-12-4-2-1-3-9(12)5-6-13(18)10-7-11(16(21)22)15(20)8-14(10)19/h1-8,17,19-20H,(H,21,22)/b6-5-
InChIKeyUUPGDVDSPBUICO-WAYWQWQTSA-N
XLogP2.40
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 2749298
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 67872611
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(1Z,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 6436784
(E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 71462728
3-[2-hydroxy-4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70138823
(E)-1-(5-fluoro-2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 178046170
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2-aminophenyl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 6474698

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid (CID 96892114) is 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid is O=C(O)c1cc(C(=O)/C=C\c2ccccc2O)c(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is UUPGDVDSPBUICO-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H12O6/c17-12-4-2-1-3-9(12)5-6-13(18)10-7-11(16(21)22)15(20)8-14(10)19/h1-8,17,19-20H,(H,21,22)/b6-5-.
What are the key properties of 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid?
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 96892114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).