1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene

C30H26O4 — CID 15933577

IUPAC1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C(OCC)(c2ccc(OCC#C)cc2)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C30H26O4/c1-5-21-31-27-15-9-24(10-16-27)30(34-8-4,25-11-17-28(18-12-25)32-22-6-2)26-13-19-29(20-14-26)33-23-7-3/h1-3,9-20H,8,21-23H2,4H3
InChIKeyQSRHBGAHFKZDHU-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.05
Rot. Bonds11

About 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene

1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene (PubChem CID 15933577) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene
PubChem CID15933577
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C(OCC)(c2ccc(OCC#C)cc2)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C30H26O4/c1-5-21-31-27-15-9-24(10-16-27)30(34-8-4,25-11-17-28(18-12-25)32-22-6-2)26-13-19-29(20-14-26)33-23-7-3/h1-3,9-20H,8,21-23H2,4H3
InChIKeyQSRHBGAHFKZDHU-UHFFFAOYSA-N
XLogP5.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
ethane;prop-2-ynoxybenzene
CID 144946264
4-prop-2-ynoxybenzenethiol
CID 155088552
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
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
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
CID 156628512
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
(1R)-1-(4-prop-2-ynoxyphenyl)ethanamine
CID 63367592
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene?
The IUPAC name of 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene (CID 15933577) is 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene is C#CCOc1ccc(C(OCC)(c2ccc(OCC#C)cc2)c2ccc(OCC#C)cc2)cc1.
What is the InChIKey of 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene?
The InChIKey is QSRHBGAHFKZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-5-21-31-27-15-9-24(10-16-27)30(34-8-4,25-11-17-28(18-12-25)32-22-6-2)26-13-19-29(20-14-26)33-23-7-3/h1-3,9-20H,8,21-23H2,4H3.
What are the key properties of 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene?
1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene has a molecular weight of 450.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy-bis(4-prop-2-ynoxyphenyl)methyl]-4-prop-2-ynoxybenzene is sourced from PubChem (CID 15933577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).