(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C15H14O4 — CID 70149194

IUPAC(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1C=CC(O)(O)C=C1)c1ccccc1O
InChIInChI=1S/C15H14O4/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15(18,19)10-8-11/h1-11,16,18-19H/b6-5+
InChIKeyPPTFBQYVMITPRF-AATRIKPKSA-N
MW258.27 g/mol
LogP1.55
Rot. Bonds3

About (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 70149194) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID70149194
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1C=CC(O)(O)C=C1)c1ccccc1O
InChIInChI=1S/C15H14O4/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15(18,19)10-8-11/h1-11,16,18-19H/b6-5+
InChIKeyPPTFBQYVMITPRF-AATRIKPKSA-N
XLogP1.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone
CID 22467691
1-(2-hydroxyphenyl)-3-methoxyprop-2-en-1-one
CID 175205354
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
CID 175207110
2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid
CID 135448116
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
3-(1-benzofuran-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142655195
(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
CID 71749251
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 67788779

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 70149194) is (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/C1C=CC(O)(O)C=C1)c1ccccc1O.
What is the InChIKey of (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is PPTFBQYVMITPRF-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14O4/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15(18,19)10-8-11/h1-11,16,18-19H/b6-5+.
What are the key properties of (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 258.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70149194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).