1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C23H29NO — CID 143907152

IUPAC1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C\c1ccccc1CC.COc1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C12H14.C11H15NO/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h3,5-10H,1,4H2,2H3;3-4,7H,5-6,8H2,1-2H3/b8-5-;
InChIKeyPNOFCXXNUQOXIF-HGKIGUAWSA-N
MW335.49 g/mol
LogP5.13
Rot. Bonds4

About 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 143907152) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID143907152
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C\c1ccccc1CC.COc1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C12H14.C11H15NO/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h3,5-10H,1,4H2,2H3;3-4,7H,5-6,8H2,1-2H3/b8-5-;
InChIKeyPNOFCXXNUQOXIF-HGKIGUAWSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 143907152) is 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is C=C/C=C\c1ccccc1CC.COc1ccc2c(c1)CN(C)CC2.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PNOFCXXNUQOXIF-HGKIGUAWSA-N. The full InChI is InChI=1S/C12H14.C11H15NO/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h3,5-10H,1,4H2,2H3;3-4,7H,5-6,8H2,1-2H3/b8-5-;.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 335.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-2-ethylbenzene;7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143907152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).