(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione

C22H18O4 — CID 68817789

IUPAC(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C22H18O4/c1-26-22-12-15(7-11-20(22)24)6-10-19(23)14-21(25)18-9-8-16-4-2-3-5-17(16)13-18/h2-13,24H,14H2,1H3/b10-6+
InChIKeyBGDNHDMMCQUIOA-UXBLZVDNSA-N
MW346.38 g/mol
LogP4.41
Rot. Bonds6

About (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione

(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione (PubChem CID 68817789) 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-2-ylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
PubChem CID68817789
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C22H18O4/c1-26-22-12-15(7-11-20(22)24)6-10-19(23)14-21(25)18-9-8-16-4-2-3-5-17(16)13-18/h2-13,24H,14H2,1H3/b10-6+
InChIKeyBGDNHDMMCQUIOA-UXBLZVDNSA-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

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-(4-iodophenyl)pent-4-ene-1,3-dione
CID 68815465
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(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
1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 68818978
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
CID 174827534
CID 174827534
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68818083
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
CID 174609796

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione (CID 68817789) is (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione is COc1cc(/C=C/C(=O)CC(=O)c2ccc3ccccc3c2)ccc1O.
What is the InChIKey of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The InChIKey is BGDNHDMMCQUIOA-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H18O4/c1-26-22-12-15(7-11-20(22)24)6-10-19(23)14-21(25)18-9-8-16-4-2-3-5-17(16)13-18/h2-13,24H,14H2,1H3/b10-6+.
What are the key properties of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione?
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-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-2-ylpent-4-ene-1,3-dione is sourced from PubChem (CID 68817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).