1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

C30H31F2NO5 — CID 166658054

IUPAC1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC(C)COC)c(OCc2cc(-c3cccc(CN)c3F)c3oc(F)cc3c2)c1
InChIInChI=1S/C30H31F2NO5/c1-4-19-8-9-21(14-28(34)37-18(2)16-35-3)26(12-19)36-17-20-10-23-13-27(31)38-30(23)25(11-20)24-7-5-6-22(15-33)29(24)32/h5-13,18H,4,14-17,33H2,1-3H3
InChIKeyQUPWGKSXDLUUOE-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.10
Rot. Bonds11

About 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (PubChem CID 166658054) has the molecular formula C30H31F2NO5 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
PubChem CID166658054
Molecular FormulaC30H31F2NO5
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC(C)COC)c(OCc2cc(-c3cccc(CN)c3F)c3oc(F)cc3c2)c1
InChIInChI=1S/C30H31F2NO5/c1-4-19-8-9-21(14-28(34)37-18(2)16-35-3)26(12-19)36-17-20-10-23-13-27(31)38-30(23)25(11-20)24-7-5-6-22(15-33)29(24)32/h5-13,18H,4,14-17,33H2,1-3H3
InChIKeyQUPWGKSXDLUUOE-UHFFFAOYSA-N
XLogP6.10
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146249702
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658114
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658051
1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170045870
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279609
ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560676
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate
CID 139560951
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 146249591
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate (CID 166658054) is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is CCc1ccc(CC(=O)OC(C)COC)c(OCc2cc(-c3cccc(CN)c3F)c3oc(F)cc3c2)c1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
The InChIKey is QUPWGKSXDLUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO5/c1-4-19-8-9-21(14-28(34)37-18(2)16-35-3)26(12-19)36-17-20-10-23-13-27(31)38-30(23)25(11-20)24-7-5-6-22(15-33)29(24)32/h5-13,18H,4,14-17,33H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate?
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate has a molecular weight of 523.58 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate is sourced from PubChem (CID 166658054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).