(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

C19H14O4 — CID 56946404

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1O
InChIInChI=1S/C19H14O4/c20-16(9-5-12-6-10-17(21)18(22)11-12)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,21-23H/b9-5+
InChIKeyWVKAETXYCRETHP-WEVVVXLNSA-N
MW306.32 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 56946404) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID56946404
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1O
InChIInChI=1S/C19H14O4/c20-16(9-5-12-6-10-17(21)18(22)11-12)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,21-23H/b9-5+
InChIKeyWVKAETXYCRETHP-WEVVVXLNSA-N
XLogP3.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 71607557
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 77136676
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 123723740
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 137079315
(Z)-4-phenanthren-3-ylbut-3-en-2-one
CID 177398403
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (CID 56946404) is (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1O.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is WVKAETXYCRETHP-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H14O4/c20-16(9-5-12-6-10-17(21)18(22)11-12)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,21-23H/b9-5+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 306.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 56946404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).