3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate

C28H27ClFNO5 — CID 146249506

IUPAC3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1
InChIInChI=1S/C28H27ClFNO5/c1-33-10-5-11-34-27(32)14-19-6-2-3-9-24(19)35-17-18-12-22(23-15-26(29)36-25(23)13-18)21-8-4-7-20(16-31)28(21)30/h2-4,6-9,12-13,15H,5,10-11,14,16-17,31H2,1H3
InChIKeyOKXPIQMGNKZRTD-UHFFFAOYSA-N
MW511.98 g/mol
LogP6.05
Rot. Bonds11

About 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate

3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate (PubChem CID 146249506) has the molecular formula C28H27ClFNO5 and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
PubChem CID146249506
Molecular FormulaC28H27ClFNO5
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1
InChIInChI=1S/C28H27ClFNO5/c1-33-10-5-11-34-27(32)14-19-6-2-3-9-24(19)35-17-18-12-22(23-15-26(29)36-25(23)13-18)21-8-4-7-20(16-31)28(21)30/h2-4,6-9,12-13,15H,5,10-11,14,16-17,31H2,1H3
InChIKeyOKXPIQMGNKZRTD-UHFFFAOYSA-N
XLogP6.05
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 166657991
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158883383
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
CID 159691109
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 153350754
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
CID 156570071

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The IUPAC name of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate (CID 146249506) is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate is COCCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1.
What is the InChIKey of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The InChIKey is OKXPIQMGNKZRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO5/c1-33-10-5-11-34-27(32)14-19-6-2-3-9-24(19)35-17-18-12-22(23-15-26(29)36-25(23)13-18)21-8-4-7-20(16-31)28(21)30/h2-4,6-9,12-13,15H,5,10-11,14,16-17,31H2,1H3.
What are the key properties of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate?
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate has a molecular weight of 511.98 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 146249506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).