buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C20H21Cl2N — CID 171526432

IUPACbuta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1Cc2cc(Cl)c(Cl)cc2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-15(17)16(18)8-13(12)14(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,14H,9-10H2,1H3;3-4H,1-2H2
InChIKeyKZDICMOLHJKQHY-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.93
Rot. Bonds2

About buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline

buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 171526432) has the molecular formula C20H21Cl2N and a molecular weight of 346.30 g/mol. Its IUPAC name is buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebuta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID171526432
Molecular FormulaC20H21Cl2N
Molecular Weight346.30 g/mol
Exact Mass345.11
IUPAC Namebuta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1Cc2cc(Cl)c(Cl)cc2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-15(17)16(18)8-13(12)14(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,14H,9-10H2,1H3;3-4H,1-2H2
InChIKeyKZDICMOLHJKQHY-UHFFFAOYSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 171526432) is buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline is C=CC=C.CN1Cc2cc(Cl)c(Cl)cc2C(c2ccccc2)C1.
What is the InChIKey of buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KZDICMOLHJKQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-15(17)16(18)8-13(12)14(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,14H,9-10H2,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 346.30 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171526432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).