prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate

C17H11Cl2FO3 — CID 91682729

IUPACprop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C17H11Cl2FO3/c1-2-7-22-17(21)12-8-13(18)16(14(19)9-12)23-10-11-5-3-4-6-15(11)20/h1,3-6,8-9H,7,10H2
InChIKeyQPKRMOATQDSLQM-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.50
Rot. Bonds5

About prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate

prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate (PubChem CID 91682729) has the molecular formula C17H11Cl2FO3 and a molecular weight of 353.18 g/mol. Its IUPAC name is prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
PubChem CID91682729
Molecular FormulaC17H11Cl2FO3
Molecular Weight353.18 g/mol
Exact Mass352.01
IUPAC Nameprop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C17H11Cl2FO3/c1-2-7-22-17(21)12-8-13(18)16(14(19)9-12)23-10-11-5-3-4-6-15(11)20/h1,3-6,8-9H,7,10H2
InChIKeyQPKRMOATQDSLQM-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzamide
CID 91682781
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
(2-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 3288046
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate (CID 91682729) is prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate is C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate?
The InChIKey is QPKRMOATQDSLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FO3/c1-2-7-22-17(21)12-8-13(18)16(14(19)9-12)23-10-11-5-3-4-6-15(11)20/h1,3-6,8-9H,7,10H2.
What are the key properties of prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate?
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate has a molecular weight of 353.18 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 91682729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).