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

C24H22O4 — CID 68818083

IUPAC5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C24H22O4/c1-24(2,22(26)13-9-16-8-12-20(25)21(14-16)28-3)23(27)19-11-10-17-6-4-5-7-18(17)15-19/h4-15,25H,1-3H3
InChIKeyJCGSPDWRHPJDTM-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.05
Rot. Bonds6

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

5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione (PubChem CID 68818083) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
PubChem CID68818083
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C24H22O4/c1-24(2,22(26)13-9-16-8-12-20(25)21(14-16)28-3)23(27)19-11-10-17-6-4-5-7-18(17)15-19/h4-15,25H,1-3H3
InChIKeyJCGSPDWRHPJDTM-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.05
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)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione (CID 68818083) is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione is COc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc3ccccc3c2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione?
The InChIKey is JCGSPDWRHPJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-24(2,22(26)13-9-16-8-12-20(25)21(14-16)28-3)23(27)19-11-10-17-6-4-5-7-18(17)15-19/h4-15,25H,1-3H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione?
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione has a molecular weight of 374.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione is sourced from PubChem (CID 68818083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).