[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate

C20H18O7 — CID 102340360

IUPAC[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
SMILESCOCOc1c(C#CC(=O)c2ccccc2OC(=O)OC)cccc1OC
InChIInChI=1S/C20H18O7/c1-23-13-26-19-14(7-6-10-18(19)24-2)11-12-16(21)15-8-4-5-9-17(15)27-20(22)25-3/h4-10H,13H2,1-3H3
InChIKeyKQSMIYSNWJOJER-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.06
Rot. Bonds6

About [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate

[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate (PubChem CID 102340360) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
PubChem CID102340360
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
SMILESCOCOc1c(C#CC(=O)c2ccccc2OC(=O)OC)cccc1OC
InChIInChI=1S/C20H18O7/c1-23-13-26-19-14(7-6-10-18(19)24-2)11-12-16(21)15-8-4-5-9-17(15)27-20(22)25-3/h4-10H,13H2,1-3H3
InChIKeyKQSMIYSNWJOJER-UHFFFAOYSA-N
XLogP3.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
CID 154711217
[2-[3-[2-(methoxymethoxy)phenyl]prop-2-ynoyl]-6-(oxan-2-yloxy)phenyl] methyl carbonate
CID 102340362
[2-(methoxymethoxy)phenyl] methyl carbonate
CID 129163810
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
(2-acetylphenyl) methyl carbonate
CID 14493761
[3,4-dimethoxy-2-(methoxymethoxy)phenyl]-[2-(methoxymethoxy)phenyl]methanone
CID 19812692
[3-(methoxymethoxy)naphthalen-2-yl] methyl carbonate
CID 70288706
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
[3-methoxy-2-(methoxymethoxy)phenyl]-[2-(methoxymethoxy)phenyl]methanol
CID 19812670

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate?
The IUPAC name of [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate (CID 102340360) is [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate is COCOc1c(C#CC(=O)c2ccccc2OC(=O)OC)cccc1OC.
What is the InChIKey of [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate?
The InChIKey is KQSMIYSNWJOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-23-13-26-19-14(7-6-10-18(19)24-2)11-12-16(21)15-8-4-5-9-17(15)27-20(22)25-3/h4-10H,13H2,1-3H3.
What are the key properties of [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate?
[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate has a molecular weight of 370.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate is sourced from PubChem (CID 102340360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).