ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate

C25H22O4 — CID 150005395

IUPACethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2O)CC1c1cccc2ccccc12
InChIInChI=1S/C25H22O4/c1-2-29-25(28)24-21(20-12-7-9-16-8-3-4-10-18(16)20)14-17(15-23(24)27)19-11-5-6-13-22(19)26/h3-13,15,21,24,26H,2,14H2,1H3
InChIKeyDCDXUGLOGZGENM-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.86
Rot. Bonds4

About ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 150005395) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID150005395
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2O)CC1c1cccc2ccccc12
InChIInChI=1S/C25H22O4/c1-2-29-25(28)24-21(20-12-7-9-16-8-3-4-10-18(16)20)14-17(15-23(24)27)19-11-5-6-13-22(19)26/h3-13,15,21,24,26H,2,14H2,1H3
InChIKeyDCDXUGLOGZGENM-UHFFFAOYSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-6-naphthalen-1-yl-4-oxocyclohex-2-ene-1-carboxylate
CID 10267389
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 151398790
ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798530
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl 3-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylate
CID 105360130
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate (CID 150005395) is ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2O)CC1c1cccc2ccccc12.
What is the InChIKey of ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is DCDXUGLOGZGENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-2-29-25(28)24-21(20-12-7-9-16-8-3-4-10-18(16)20)14-17(15-23(24)27)19-11-5-6-13-22(19)26/h3-13,15,21,24,26H,2,14H2,1H3.
What are the key properties of ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 150005395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).