methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C23H26FNO4 — CID 11682739

IUPACmethyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(C)CC2CC2)cc1F
InChIInChI=1S/C23H26FNO4/c1-25(13-16-8-9-16)18-10-11-22(21(24)12-18)29-14-17-6-4-5-7-19(17)20(15-27-2)23(26)28-3/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3/b20-15+
InChIKeyNVHAPJRVODJIAT-HMMYKYKNSA-N
MW399.46 g/mol
LogP4.41
Rot. Bonds9

About methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 11682739) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID11682739
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Namemethyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(C)CC2CC2)cc1F
InChIInChI=1S/C23H26FNO4/c1-25(13-16-8-9-16)18-10-11-22(21(24)12-18)29-14-17-6-4-5-7-19(17)20(15-27-2)23(26)28-3/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3/b20-15+
InChIKeyNVHAPJRVODJIAT-HMMYKYKNSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 11682739) is methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(C)CC2CC2)cc1F.
What is the InChIKey of methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is NVHAPJRVODJIAT-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-25(13-16-8-9-16)18-10-11-22(21(24)12-18)29-14-17-6-4-5-7-19(17)20(15-27-2)23(26)28-3/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3/b20-15+.
What are the key properties of methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 399.46 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11682739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).