1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene

C21H20O2 — CID 14716637

IUPAC1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
SMILESC#CCOc1ccc(C(C)(C)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C21H20O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h1-2,7-14H,15-16H2,3-4H3
InChIKeyDYJHLAUPTIPMKH-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.04
Rot. Bonds6

About 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene

1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene (PubChem CID 14716637) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
PubChem CID14716637
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
SMILESC#CCOc1ccc(C(C)(C)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C21H20O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h1-2,7-14H,15-16H2,3-4H3
InChIKeyDYJHLAUPTIPMKH-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.04
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-[[4-[2-[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-3,5-bis(prop-2-ynoxy)benzene
CID 102300951
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene
CID 15933577
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
CID 156628512
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
ethane;prop-2-ynoxybenzene
CID 144946264
4-prop-2-ynoxybenzenethiol
CID 155088552
2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol
CID 161230478
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene (CID 14716637) is 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene is C#CCOc1ccc(C(C)(C)c2ccc(OCC#C)cc2)cc1.
What is the InChIKey of 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene?
The InChIKey is DYJHLAUPTIPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h1-2,7-14H,15-16H2,3-4H3.
What are the key properties of 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene?
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene has a molecular weight of 304.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 14716637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).