1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene

C20H19ClO2 — CID 178069248

IUPAC1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
SMILESC=C(C#Cc1ccc(OC)cc1)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-15(5-6-16-7-11-18(22-4)12-8-16)20(2,3)23-19-13-9-17(21)10-14-19/h7-14H,1H2,2-4H3
InChIKeyQNWCWJJWCXCHAL-UHFFFAOYSA-N
MW326.82 g/mol
LogP5.11
Rot. Bonds4

About 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene

1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene (PubChem CID 178069248) has the molecular formula C20H19ClO2 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene.

Molecular Properties

Compound Name1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
PubChem CID178069248
Molecular FormulaC20H19ClO2
Molecular Weight326.82 g/mol
Exact Mass326.11
IUPAC Name1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
SMILESC=C(C#Cc1ccc(OC)cc1)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-15(5-6-16-7-11-18(22-4)12-8-16)20(2,3)23-19-13-9-17(21)10-14-19/h7-14H,1H2,2-4H3
InChIKeyQNWCWJJWCXCHAL-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.82
LogP ≤ 55.11
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-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol
CID 156788522
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene
CID 125480476
methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
CID 132537039
CID 131878857
CID 131878857
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
CID 102405659
2-(4-chlorophenoxy)-N-(3,5-dimethoxyphenyl)-2-methylpropanamide
CID 848261

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene?
The IUPAC name of 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene (CID 178069248) is 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene.
What is the SMILES notation for 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene?
The canonical SMILES for 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene is C=C(C#Cc1ccc(OC)cc1)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene?
The InChIKey is QNWCWJJWCXCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2/c1-15(5-6-16-7-11-18(22-4)12-8-16)20(2,3)23-19-13-9-17(21)10-14-19/h7-14H,1H2,2-4H3.
What are the key properties of 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene?
1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene has a molecular weight of 326.82 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene is sourced from PubChem (CID 178069248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).