methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate

C26H24FNO3 — CID 24853850

IUPACmethyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate
SMILESCOC(=O)CNC(C#Cc1cccc(OC)c1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO3/c1-30-23-15-9-10-20(18-23)16-17-24(28-19-25(29)31-2)26(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,18,24,28H,19H2,1-2H3
InChIKeyKUUJJTMTCJQKRA-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.09
Rot. Bonds7

About methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate

methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate (PubChem CID 24853850) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate
PubChem CID24853850
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Namemethyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate
SMILESCOC(=O)CNC(C#Cc1cccc(OC)c1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO3/c1-30-23-15-9-10-20(18-23)16-17-24(28-19-25(29)31-2)26(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,18,24,28H,19H2,1-2H3
InChIKeyKUUJJTMTCJQKRA-UHFFFAOYSA-N
XLogP4.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate with MolForge

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Related Compounds

N-(2,2-diphenylethyl)-3-(3-methoxyphenyl)prop-2-ynamide
CID 68945753
1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine
CID 101451125
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470323
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
CID 163203653
3-(3-methoxyphenyl)-N-methyl-N-(2-phenylethyl)prop-2-ynamide
CID 68942642
methyl 2-(tritylamino)acetate
CID 637611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate (CID 24853850) is methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate is COC(=O)CNC(C#Cc1cccc(OC)c1)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate?
The InChIKey is KUUJJTMTCJQKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-30-23-15-9-10-20(18-23)16-17-24(28-19-25(29)31-2)26(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,18,24,28H,19H2,1-2H3.
What are the key properties of methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate?
methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate has a molecular weight of 417.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate is sourced from PubChem (CID 24853850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).