1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene

C18H18O2 — CID 134967057

IUPAC1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
SMILESC#C[C@H](CCc1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C18H18O2/c1-3-16(10-9-15-7-5-4-6-8-15)20-18-13-11-17(19-2)12-14-18/h1,4-8,11-14,16H,9-10H2,2H3/t16-/m1/s1
InChIKeyPXGHTRLGWCJPOU-MRXNPFEDSA-N
MW266.34 g/mol
LogP3.71
Rot. Bonds6

About 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene

1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene (PubChem CID 134967057) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene.

Molecular Properties

Compound Name1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
PubChem CID134967057
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
SMILESC#C[C@H](CCc1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C18H18O2/c1-3-16(10-9-15-7-5-4-6-8-15)20-18-13-11-17(19-2)12-14-18/h1,4-8,11-14,16H,9-10H2,2H3/t16-/m1/s1
InChIKeyPXGHTRLGWCJPOU-MRXNPFEDSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
5-phenylpent-1-yn-3-yl acetate
CID 10035749
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
tert-butyl-diphenyl-(5-phenylpent-1-yn-3-yloxy)silane
CID 135013582

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene?
The IUPAC name of 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene (CID 134967057) is 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene.
What is the SMILES notation for 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene?
The canonical SMILES for 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene is C#C[C@H](CCc1ccccc1)Oc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene?
The InChIKey is PXGHTRLGWCJPOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18O2/c1-3-16(10-9-15-7-5-4-6-8-15)20-18-13-11-17(19-2)12-14-18/h1,4-8,11-14,16H,9-10H2,2H3/t16-/m1/s1.
What are the key properties of 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene?
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene has a molecular weight of 266.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene is sourced from PubChem (CID 134967057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).