ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate

C23H28FNO3 — CID 166942659

IUPACethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC(C)(C)/C=C(\C)c1cccc(CN)c1F
InChIInChI=1S/C23H28FNO3/c1-5-27-21(26)13-17-9-6-7-12-20(17)28-23(3,4)14-16(2)19-11-8-10-18(15-25)22(19)24/h6-12,14H,5,13,15,25H2,1-4H3/b16-14+
InChIKeyZCWHFEGEJUELAJ-JQIJEIRASA-N
MW385.48 g/mol
LogP4.65
Rot. Bonds8

About ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate

ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate (PubChem CID 166942659) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate
PubChem CID166942659
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Nameethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC(C)(C)/C=C(\C)c1cccc(CN)c1F
InChIInChI=1S/C23H28FNO3/c1-5-27-21(26)13-17-9-6-7-12-20(17)28-23(3,4)14-16(2)19-11-8-10-18(15-25)22(19)24/h6-12,14H,5,13,15,25H2,1-4H3/b16-14+
InChIKeyZCWHFEGEJUELAJ-JQIJEIRASA-N
XLogP4.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
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ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
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CID 139561247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate (CID 166942659) is ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate is CCOC(=O)Cc1ccccc1OC(C)(C)/C=C(\C)c1cccc(CN)c1F.
What is the InChIKey of ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate?
The InChIKey is ZCWHFEGEJUELAJ-JQIJEIRASA-N. The full InChI is InChI=1S/C23H28FNO3/c1-5-27-21(26)13-17-9-6-7-12-20(17)28-23(3,4)14-16(2)19-11-8-10-18(15-25)22(19)24/h6-12,14H,5,13,15,25H2,1-4H3/b16-14+.
What are the key properties of ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate?
ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate has a molecular weight of 385.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-4-[3-(aminomethyl)-2-fluorophenyl]-2-methylpent-3-en-2-yl]oxyphenyl]acetate is sourced from PubChem (CID 166942659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).