2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C21H23N — CID 155140742

IUPAC2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC(=C)N1Cc2ccc(CC)cc2C(c2ccccc2)C1
InChIInChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3
InChIKeyFMKNFQIKCNXDHH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.90
Rot. Bonds4

About 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline

2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155140742) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID155140742
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC(=C)N1Cc2ccc(CC)cc2C(c2ccccc2)C1
InChIInChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3
InChIKeyFMKNFQIKCNXDHH-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 155698393
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
4-phenyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 142167695
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 155140742) is 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline is C=CC(=C)N1Cc2ccc(CC)cc2C(c2ccccc2)C1.
What is the InChIKey of 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FMKNFQIKCNXDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3.
What are the key properties of 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 289.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155140742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).