ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C28H31FN2O4 — CID 153351030

IUPACethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCC.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C26H25FN2O4.C2H6/c1-3-31-24(30)13-18-5-4-16(2)10-23(18)33-15-17-11-19-7-9-32-26(19)21(12-17)20-6-8-29-22(14-28)25(20)27;1-2/h4-12H,3,13-15,28H2,1-2H3;1-2H3
InChIKeyRALQNTFMWULQLH-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.11
Rot. Bonds8

About ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 153351030) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID153351030
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Nameethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCC.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C26H25FN2O4.C2H6/c1-3-31-24(30)13-18-5-4-16(2)10-23(18)33-15-17-11-19-7-9-32-26(19)21(12-17)20-6-8-29-22(14-28)25(20)27;1-2/h4-12H,3,13-15,28H2,1-2H3;1-2H3
InChIKeyRALQNTFMWULQLH-UHFFFAOYSA-N
XLogP6.11
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 167606444
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
CID 156570125
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 150851424
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride
CID 167606442
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 153351030) is ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CC.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.
What is the InChIKey of ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is RALQNTFMWULQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4.C2H6/c1-3-31-24(30)13-18-5-4-16(2)10-23(18)33-15-17-11-19-7-9-32-26(19)21(12-17)20-6-8-29-22(14-28)25(20)27;1-2/h4-12H,3,13-15,28H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 478.56 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 153351030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).