(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile

C22H21NO5 — CID 155521040

IUPAC(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1C#N)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C22H21NO5/c1-25-18-8-7-16-15(17(18)12-23)6-5-14(21(16)24)9-13-10-19(26-2)22(28-4)20(11-13)27-3/h7-11H,5-6H2,1-4H3/b14-9+
InChIKeyMARUPJXKRAKVMQ-NTEUORMPSA-N
MW379.41 g/mol
LogP3.81
Rot. Bonds5

About (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile

(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile (PubChem CID 155521040) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
PubChem CID155521040
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1C#N)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C22H21NO5/c1-25-18-8-7-16-15(17(18)12-23)6-5-14(21(16)24)9-13-10-19(26-2)22(28-4)20(11-13)27-3/h7-11H,5-6H2,1-4H3/b14-9+
InChIKeyMARUPJXKRAKVMQ-NTEUORMPSA-N
XLogP3.81
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2697290
5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4797185
(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
CID 118707694
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 92858091
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 11838038
(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 17391466
2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile
CID 58586365
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690

Frequently Asked Questions

What is the IUPAC name of (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile?
The IUPAC name of (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile (CID 155521040) is (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile.
What is the SMILES notation for (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile?
The canonical SMILES for (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile is COc1ccc2c(c1C#N)CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O.
What is the InChIKey of (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile?
The InChIKey is MARUPJXKRAKVMQ-NTEUORMPSA-N. The full InChI is InChI=1S/C22H21NO5/c1-25-18-8-7-16-15(17(18)12-23)6-5-14(21(16)24)9-13-10-19(26-2)22(28-4)20(11-13)27-3/h7-11H,5-6H2,1-4H3/b14-9+.
What are the key properties of (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile?
(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile has a molecular weight of 379.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile is sourced from PubChem (CID 155521040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).