methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate

C15H10F2O2 — CID 59417573

IUPACmethyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC#CC2CC2(F)F)cc1
InChIInChI=1S/C15H10F2O2/c1-19-14(18)12-8-6-11(7-9-12)4-2-3-5-13-10-15(13,16)17/h6-9,13H,10H2,1H3
InChIKeyCTOGHJYADAQUDE-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.48
Rot. Bonds1

About methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate

methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate (PubChem CID 59417573) has the molecular formula C15H10F2O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
PubChem CID59417573
Molecular FormulaC15H10F2O2
Molecular Weight260.24 g/mol
Exact Mass260.06
IUPAC Namemethyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC#CC2CC2(F)F)cc1
InChIInChI=1S/C15H10F2O2/c1-19-14(18)12-8-6-11(7-9-12)4-2-3-5-13-10-15(13,16)17/h6-9,13H,10H2,1H3
InChIKeyCTOGHJYADAQUDE-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.48
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

methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
CID 166558967
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
CID 69202063
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
CID 71005929
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate?
The IUPAC name of methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate (CID 59417573) is methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate?
The canonical SMILES for methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate is COC(=O)c1ccc(C#CC#CC2CC2(F)F)cc1.
What is the InChIKey of methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate?
The InChIKey is CTOGHJYADAQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O2/c1-19-14(18)12-8-6-11(7-9-12)4-2-3-5-13-10-15(13,16)17/h6-9,13H,10H2,1H3.
What are the key properties of methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate?
methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate has a molecular weight of 260.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate is sourced from PubChem (CID 59417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).