(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene

C17H21ClO — CID 102589450

IUPAC(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESC=C[C@H]1CCc2cc(OC)ccc2[C@@H]1CCC(=C)Cl
InChIInChI=1S/C17H21ClO/c1-4-13-6-7-14-11-15(19-3)8-10-17(14)16(13)9-5-12(2)18/h4,8,10-11,13,16H,1-2,5-7,9H2,3H3/t13-,16+/m0/s1
InChIKeyXGOHHJXUWGVYJG-XJKSGUPXSA-N
MW276.81 g/mol
LogP5.06
Rot. Bonds5

About (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene

(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 102589450) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID102589450
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESC=C[C@H]1CCc2cc(OC)ccc2[C@@H]1CCC(=C)Cl
InChIInChI=1S/C17H21ClO/c1-4-13-6-7-14-11-15(19-3)8-10-17(14)16(13)9-5-12(2)18/h4,8,10-11,13,16H,1-2,5-7,9H2,3H3/t13-,16+/m0/s1
InChIKeyXGOHHJXUWGVYJG-XJKSGUPXSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2R)-2-ethenyl-1-(iodomethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 53473547
(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene
CID 45103634
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-prop-2-enylamino]acetic acid
CID 79286200
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
(5R,7S)-7-amino-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 125495690
(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10611903
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
2-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 22384630
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene (CID 102589450) is (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene is C=C[C@H]1CCc2cc(OC)ccc2[C@@H]1CCC(=C)Cl.
What is the InChIKey of (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XGOHHJXUWGVYJG-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H21ClO/c1-4-13-6-7-14-11-15(19-3)8-10-17(14)16(13)9-5-12(2)18/h4,8,10-11,13,16H,1-2,5-7,9H2,3H3/t13-,16+/m0/s1.
What are the key properties of (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene?
(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 276.81 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 102589450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).