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

C41H36O6 — CID 102300951

IUPAC1-[[4-[2-[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-3,5-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1cc(COc2ccc(C(C)(C)c3ccc(OCc4cc(OCC#C)cc(OCC#C)c4)cc3)cc2)cc(OCC#C)c1
InChIInChI=1S/C41H36O6/c1-7-19-42-37-23-31(24-38(27-37)43-20-8-2)29-46-35-15-11-33(12-16-35)41(5,6)34-13-17-36(18-14-34)47-30-32-25-39(44-21-9-3)28-40(26-32)45-22-10-4/h1-4,11-18,23-28H,19-22,29-30H2,5-6H3
InChIKeyHCKKXTHWZBLLMM-UHFFFAOYSA-N
MW624.73 g/mol
LogP7.22
Rot. Bonds16

About 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

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 (PubChem CID 102300951) has the molecular formula C41H36O6 and a molecular weight of 624.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[4-[2-[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-3,5-bis(prop-2-ynoxy)benzene
PubChem CID102300951
Molecular FormulaC41H36O6
Molecular Weight624.73 g/mol
Exact Mass624.25
IUPAC Name1-[[4-[2-[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]-3,5-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1cc(COc2ccc(C(C)(C)c3ccc(OCc4cc(OCC#C)cc(OCC#C)c4)cc3)cc2)cc(OCC#C)c1
InChIInChI=1S/C41H36O6/c1-7-19-42-37-23-31(24-38(27-37)43-20-8-2)29-46-35-15-11-33(12-16-35)41(5,6)34-13-17-36(18-14-34)47-30-32-25-39(44-21-9-3)28-40(26-32)45-22-10-4/h1-4,11-18,23-28H,19-22,29-30H2,5-6H3
InChIKeyHCKKXTHWZBLLMM-UHFFFAOYSA-N
XLogP7.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1cc(COc2ccc(C(C)(C)c3ccc(OCc4cc(OCC#C)cc(OCC#C)c4)cc3)cc2)cc(OCC#C)c1.
What is the InChIKey of 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?
The InChIKey is HCKKXTHWZBLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O6/c1-7-19-42-37-23-31(24-38(27-37)43-20-8-2)29-46-35-15-11-33(12-16-35)41(5,6)34-13-17-36(18-14-34)47-30-32-25-39(44-21-9-3)28-40(26-32)45-22-10-4/h1-4,11-18,23-28H,19-22,29-30H2,5-6H3.
What are the key properties of 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?
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 has a molecular weight of 624.73 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102300951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).