(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione

C22H18O4 — CID 68815768

IUPAC(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C22H18O4/c1-26-22-13-15(10-12-20(22)24)9-11-17(23)14-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13,24H,14H2,1H3/b11-9+
InChIKeyYWRYPUJLOKSMDE-PKNBQFBNSA-N
MW346.38 g/mol
LogP4.41
Rot. Bonds6

About (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione

(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione (PubChem CID 68815768) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
PubChem CID68815768
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C22H18O4/c1-26-22-13-15(10-12-20(22)24)9-11-17(23)14-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13,24H,14H2,1H3/b11-9+
InChIKeyYWRYPUJLOKSMDE-PKNBQFBNSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
CID 174609796
(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87445570
CID 174827534
CID 174827534
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67304318

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione?
The IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione (CID 68815768) is (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione is COc1cc(/C=C/C(=O)CC(=O)c2cccc3ccccc23)ccc1O.
What is the InChIKey of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione?
The InChIKey is YWRYPUJLOKSMDE-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H18O4/c1-26-22-13-15(10-12-20(22)24)9-11-17(23)14-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13,24H,14H2,1H3/b11-9+.
What are the key properties of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione?
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione has a molecular weight of 346.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione is sourced from PubChem (CID 68815768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).