5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile

C24H29NO3 — CID 175080447

IUPAC5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile
SMILESCOCOCC/C=C(\C)c1ccc(OCCCCc2ccccc2)c(C#N)c1
InChIInChI=1S/C24H29NO3/c1-20(9-8-15-27-19-26-2)22-13-14-24(23(17-22)18-25)28-16-7-6-12-21-10-4-3-5-11-21/h3-5,9-11,13-14,17H,6-8,12,15-16,19H2,1-2H3/b20-9+
InChIKeyDFCWRSOJJKFIBK-AWQFTUOYSA-N
MW379.50 g/mol
LogP5.37
Rot. Bonds12

About 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile

5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile (PubChem CID 175080447) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile.

Molecular Properties

Compound Name5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile
PubChem CID175080447
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile
SMILESCOCOCC/C=C(\C)c1ccc(OCCCCc2ccccc2)c(C#N)c1
InChIInChI=1S/C24H29NO3/c1-20(9-8-15-27-19-26-2)22-13-14-24(23(17-22)18-25)28-16-7-6-12-21-10-4-3-5-11-21/h3-5,9-11,13-14,17H,6-8,12,15-16,19H2,1-2H3/b20-9+
InChIKeyDFCWRSOJJKFIBK-AWQFTUOYSA-N
XLogP5.37
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
CID 70246972
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
[(E)-5-phenylhex-4-enyl]benzene
CID 14767514
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
CID 59407522
2-(methoxymethoxy)benzonitrile
CID 10352018

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile?
The IUPAC name of 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile (CID 175080447) is 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile.
What is the SMILES notation for 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile?
The canonical SMILES for 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile is COCOCC/C=C(\C)c1ccc(OCCCCc2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile?
The InChIKey is DFCWRSOJJKFIBK-AWQFTUOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-20(9-8-15-27-19-26-2)22-13-14-24(23(17-22)18-25)28-16-7-6-12-21-10-4-3-5-11-21/h3-5,9-11,13-14,17H,6-8,12,15-16,19H2,1-2H3/b20-9+.
What are the key properties of 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile?
5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile has a molecular weight of 379.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile is sourced from PubChem (CID 175080447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).