1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene

C21H22O2 — CID 134960594

IUPAC1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
SMILESC=C[C@H](C#Cc1ccccc1)CCOCc1ccc(OC)cc1
InChIInChI=1S/C21H22O2/c1-3-18(9-10-19-7-5-4-6-8-19)15-16-23-17-20-11-13-21(22-2)14-12-20/h3-8,11-14,18H,1,15-17H2,2H3/t18-/m1/s1
InChIKeyFAPCOHYGPMJTBA-GOSISDBHSA-N
MW306.41 g/mol
LogP4.46
Rot. Bonds7

About 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene

1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene (PubChem CID 134960594) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
PubChem CID134960594
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
SMILESC=C[C@H](C#Cc1ccccc1)CCOCc1ccc(OC)cc1
InChIInChI=1S/C21H22O2/c1-3-18(9-10-19-7-5-4-6-8-19)15-16-23-17-20-11-13-21(22-2)14-12-20/h3-8,11-14,18H,1,15-17H2,2H3/t18-/m1/s1
InChIKeyFAPCOHYGPMJTBA-GOSISDBHSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
CID 135061979
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol
CID 11770384
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
CID 11464055
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
1-methoxy-4-[(3-prop-2-enoxy-4-trityloxybutoxy)methyl]benzene
CID 22177536
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
CID 123472204

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene?
The IUPAC name of 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene (CID 134960594) is 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene is C=C[C@H](C#Cc1ccccc1)CCOCc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene?
The InChIKey is FAPCOHYGPMJTBA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22O2/c1-3-18(9-10-19-7-5-4-6-8-19)15-16-23-17-20-11-13-21(22-2)14-12-20/h3-8,11-14,18H,1,15-17H2,2H3/t18-/m1/s1.
What are the key properties of 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene?
1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene has a molecular weight of 306.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene is sourced from PubChem (CID 134960594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).