methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate

C19H18FNO2 — CID 157257178

IUPACmethyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C19H18FNO2/c1-3-12-21(14-16-4-8-17(20)9-5-16)18-10-6-15(7-11-18)13-19(22)23-2/h1,4-11H,12-14H2,2H3
InChIKeyBAHQQWYQHHQUFI-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate

methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate (PubChem CID 157257178) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
PubChem CID157257178
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C19H18FNO2/c1-3-12-21(14-16-4-8-17(20)9-5-16)18-10-6-15(7-11-18)13-19(22)23-2/h1,4-11H,12-14H2,2H3
InChIKeyBAHQQWYQHHQUFI-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
CID 159590551
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371
1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
CID 158932013
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
CID 101431282
methyl 2-[4-fluoro-N-(2-oxobut-3-ynyl)anilino]acetate
CID 142217394
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
CID 134515388
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
methyl 2-[[2-(4-fluorophenyl)acetyl]-methylamino]acetate
CID 43407385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate (CID 157257178) is methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate is C#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate?
The InChIKey is BAHQQWYQHHQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-3-12-21(14-16-4-8-17(20)9-5-16)18-10-6-15(7-11-18)13-19(22)23-2/h1,4-11H,12-14H2,2H3.
What are the key properties of methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate?
methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate has a molecular weight of 311.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate is sourced from PubChem (CID 157257178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).