ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate

C28H37F2NO4 — CID 44523345

IUPACethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H37F2NO4/c1-5-7-8-9-10-17-31(26(32)18-22-13-14-23(29)19-25(22)30)20-21-11-15-24(16-12-21)35-28(3,4)27(33)34-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3
InChIKeyMRCIXVNPCGJGJW-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.23
Rot. Bonds14

About ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 44523345) has the molecular formula C28H37F2NO4 and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate
PubChem CID44523345
Molecular FormulaC28H37F2NO4
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Nameethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H37F2NO4/c1-5-7-8-9-10-17-31(26(32)18-22-13-14-23(29)19-25(22)30)20-21-11-15-24(16-12-21)35-28(3,4)27(33)34-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3
InChIKeyMRCIXVNPCGJGJW-UHFFFAOYSA-N
XLogP6.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate (CID 44523345) is ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is MRCIXVNPCGJGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO4/c1-5-7-8-9-10-17-31(26(32)18-22-13-14-23(29)19-25(22)30)20-21-11-15-24(16-12-21)35-28(3,4)27(33)34-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3.
What are the key properties of ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 489.60 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-(2,4-difluorophenyl)acetyl]-heptylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 44523345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).