3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline

C25H25NO — CID 139643510

IUPAC3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOC1Cc2ccccc2C(/C=C/c2cccc3ccccc23)=N1
InChIInChI=1S/C25H25NO/c1-2-3-17-27-25-18-21-10-5-7-14-23(21)24(26-25)16-15-20-12-8-11-19-9-4-6-13-22(19)20/h4-16,25H,2-3,17-18H2,1H3/b16-15+
InChIKeyIRLVPPXCCMXMRH-FOCLMDBBSA-N
MW355.48 g/mol
LogP6.04
Rot. Bonds6

About 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline

3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline (PubChem CID 139643510) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline
PubChem CID139643510
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOC1Cc2ccccc2C(/C=C/c2cccc3ccccc23)=N1
InChIInChI=1S/C25H25NO/c1-2-3-17-27-25-18-21-10-5-7-14-23(21)24(26-25)16-15-20-12-8-11-19-9-4-6-13-22(19)20/h4-16,25H,2-3,17-18H2,1H3/b16-15+
InChIKeyIRLVPPXCCMXMRH-FOCLMDBBSA-N
XLogP6.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
CID 71717584
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-3,4-dihydro-2H-naphthalen-1-imine
CID 12712295
2-(Naphthalen-1-yl)-4-phenyl-2,5-dihydro-1,3-oxazole
CID 134159458
4-Benzyl-3-ethoxy-1-phenyl-1,4-dihydroisoquinoline
CID 10925895
2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
CID 102173882
4-Methyl-5-naphthalen-1-yl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 12480113
4,4,6-Trimethyl-2-(naphthalen-1-ylmethyl)-5,6-dihydro-1,3-oxazine
CID 15340756
3-Methoxy-6-methyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropyl]-3,4-dihydroisoquinoline
CID 54248351
7-Ethyl-1-(methoxymethyl)-3,4-dihydroisoquinoline
CID 59396637
8-(oxolan-3-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
CID 69561769
6-(2-(1-Isopropyl-3,4-dihydro-7-isoquinolinyl)ethenyl)-8-tetrahydro-3-furanyl-2-naphthonitrile
CID 69561770
8-(Oxolan-3-yl)-6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 69562561

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline (CID 139643510) is 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline is CCCCOC1Cc2ccccc2C(/C=C/c2cccc3ccccc23)=N1.
What is the InChIKey of 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline?
The InChIKey is IRLVPPXCCMXMRH-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H25NO/c1-2-3-17-27-25-18-21-10-5-7-14-23(21)24(26-25)16-15-20-12-8-11-19-9-4-6-13-22(19)20/h4-16,25H,2-3,17-18H2,1H3/b16-15+.
What are the key properties of 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline?
3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline has a molecular weight of 355.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[(E)-2-naphthalen-1-ylethenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 139643510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).