(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene

C23H24O — CID 45103634

IUPAC(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=C[C@@H]1CCc2cc(OC)ccc2[C@H]1CCC#Cc1ccccc1
InChIInChI=1S/C23H24O/c1-3-19-13-14-20-17-21(24-2)15-16-23(20)22(19)12-8-7-11-18-9-5-4-6-10-18/h3-6,9-10,15-17,19,22H,1,8,12-14H2,2H3/t19-,22+/m1/s1
InChIKeyWUHJPDPPZCNLOP-KNQAVFIVSA-N
MW316.44 g/mol
LogP5.36
Rot. Bonds4

About (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene

(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 45103634) has the molecular formula C23H24O and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID45103634
Molecular FormulaC23H24O
Molecular Weight316.44 g/mol
Exact Mass316.18
IUPAC Name(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=C[C@@H]1CCc2cc(OC)ccc2[C@H]1CCC#Cc1ccccc1
InChIInChI=1S/C23H24O/c1-3-19-13-14-20-17-21(24-2)15-16-23(20)22(19)12-8-7-11-18-9-5-4-6-10-18/h3-6,9-10,15-17,19,22H,1,8,12-14H2,2H3/t19-,22+/m1/s1
InChIKeyWUHJPDPPZCNLOP-KNQAVFIVSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-ethenyl-1-(iodomethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 53473547
(1R,2R)-1-(3-chlorobut-3-enyl)-2-ethenyl-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 102589450
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10611903
5-(3-phenylprop-2-ynoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684843
2-[6-methoxy-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetaldehyde
CID 19830754
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
6-methoxy-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64619980
(1S)-5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile
CID 86319053
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
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene (CID 45103634) is (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene is C=C[C@@H]1CCc2cc(OC)ccc2[C@H]1CCC#Cc1ccccc1.
What is the InChIKey of (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WUHJPDPPZCNLOP-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H24O/c1-3-19-13-14-20-17-21(24-2)15-16-23(20)22(19)12-8-7-11-18-9-5-4-6-10-18/h3-6,9-10,15-17,19,22H,1,8,12-14H2,2H3/t19-,22+/m1/s1.
What are the key properties of (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene?
(1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 316.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-ethenyl-6-methoxy-1-(4-phenylbut-3-ynyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 45103634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).