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

C19H14O4 — CID 123723740

IUPAC2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc2ccccc2c1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O4/c1-11(13-7-9-16(20)17(21)10-13)18(22)15-8-6-12-4-2-3-5-14(12)19(15)23/h2-10,20-21,23H,1H2
InChIKeyQJQURAVDRKVSCW-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.85
Rot. Bonds3

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

2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 123723740) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID123723740
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc2ccccc2c1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O4/c1-11(13-7-9-16(20)17(21)10-13)18(22)15-8-6-12-4-2-3-5-14(12)19(15)23/h2-10,20-21,23H,1H2
InChIKeyQJQURAVDRKVSCW-UHFFFAOYSA-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

3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane
CID 162047317
(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 56946404
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 123201778
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium;trichloride
CID 174494917
1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
CID 939829
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
CID 70365447
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625
1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 170903130
2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid
CID 54252179

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (CID 123723740) is 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is C=C(C(=O)c1ccc2ccccc2c1O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is QJQURAVDRKVSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-11(13-7-9-16(20)17(21)10-13)18(22)15-8-6-12-4-2-3-5-14(12)19(15)23/h2-10,20-21,23H,1H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
2-(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 2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 123723740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).