[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate

C17H11FO4 — CID 154711217

IUPAC[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1C(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H11FO4/c1-21-17(20)22-16-5-3-2-4-14(16)15(19)11-8-12-6-9-13(18)10-7-12/h2-7,9-10H,1H3
InChIKeySVUWOTVDJMQJAF-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.21
Rot. Bonds2

About [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate

[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate (PubChem CID 154711217) has the molecular formula C17H11FO4 and a molecular weight of 298.27 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
PubChem CID154711217
Molecular FormulaC17H11FO4
Molecular Weight298.27 g/mol
Exact Mass298.06
IUPAC Name[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1C(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H11FO4/c1-21-17(20)22-16-5-3-2-4-14(16)15(19)11-8-12-6-9-13(18)10-7-12/h2-7,9-10H,1H3
InChIKeySVUWOTVDJMQJAF-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166445967
(2-acetylphenyl) methyl carbonate
CID 14493761
[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
CID 102340360
benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate
CID 154710654
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
CID 102363049
1-(2-amino-3-pyridinyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166107863
(2-formylphenyl) 2-methoxycarbonyloxybenzoate
CID 10402512
(2-iodophenyl) methyl carbonate
CID 102340361
[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
CID 154710574

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate?
The IUPAC name of [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate (CID 154711217) is [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate is COC(=O)Oc1ccccc1C(=O)C#Cc1ccc(F)cc1.
What is the InChIKey of [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate?
The InChIKey is SVUWOTVDJMQJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO4/c1-21-17(20)22-16-5-3-2-4-14(16)15(19)11-8-12-6-9-13(18)10-7-12/h2-7,9-10H,1H3.
What are the key properties of [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate?
[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate has a molecular weight of 298.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate is sourced from PubChem (CID 154711217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).