(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile

C19H25NO3 — CID 52521558

IUPAC(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
SMILESCCCCOc1cc(/C=C(/C#N)C(=O)[C@H](C)CC)ccc1OC
InChIInChI=1S/C19H25NO3/c1-5-7-10-23-18-12-15(8-9-17(18)22-4)11-16(13-20)19(21)14(3)6-2/h8-9,11-12,14H,5-7,10H2,1-4H3/b16-11-/t14-/m1/s1
InChIKeyBIXVXYIYKFPDAW-VQCBNXJZSA-N
MW315.41 g/mol
LogP4.40
Rot. Bonds9

About (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile

(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile (PubChem CID 52521558) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
PubChem CID52521558
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
SMILESCCCCOc1cc(/C=C(/C#N)C(=O)[C@H](C)CC)ccc1OC
InChIInChI=1S/C19H25NO3/c1-5-7-10-23-18-12-15(8-9-17(18)22-4)11-16(13-20)19(21)14(3)6-2/h8-9,11-12,14H,5-7,10H2,1-4H3/b16-11-/t14-/m1/s1
InChIKeyBIXVXYIYKFPDAW-VQCBNXJZSA-N
XLogP4.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 52644357

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile?
The IUPAC name of (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile (CID 52521558) is (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile.
What is the SMILES notation for (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile?
The canonical SMILES for (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile is CCCCOc1cc(/C=C(/C#N)C(=O)[C@H](C)CC)ccc1OC.
What is the InChIKey of (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile?
The InChIKey is BIXVXYIYKFPDAW-VQCBNXJZSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-7-10-23-18-12-15(8-9-17(18)22-4)11-16(13-20)19(21)14(3)6-2/h8-9,11-12,14H,5-7,10H2,1-4H3/b16-11-/t14-/m1/s1.
What are the key properties of (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile?
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile has a molecular weight of 315.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile is sourced from PubChem (CID 52521558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).