methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate

C27H36F2N2O4 — CID 160797418

IUPACmethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C27H36F2N2O4/c1-17(2)15-31(16-18(3)4)24-11-10-21(35-27(5,6)26(33)34-7)14-23(24)30-25(32)12-19-8-9-20(28)13-22(19)29/h8-11,13-14,17-18H,12,15-16H2,1-7H3,(H,30,32)
InChIKeyGBSIDVZAUGWBOK-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.59
Rot. Bonds11

About methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate

methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate (PubChem CID 160797418) has the molecular formula C27H36F2N2O4 and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
PubChem CID160797418
Molecular FormulaC27H36F2N2O4
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C27H36F2N2O4/c1-17(2)15-31(16-18(3)4)24-11-10-21(35-27(5,6)26(33)34-7)14-23(24)30-25(32)12-19-8-9-20(28)13-22(19)29/h8-11,13-14,17-18H,12,15-16H2,1-7H3,(H,30,32)
InChIKeyGBSIDVZAUGWBOK-UHFFFAOYSA-N
XLogP5.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
CID 158980755
lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
CID 163956820
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
methyl 2-[4-[bis(2-methylpropyl)amino]-3-nitrosophenoxy]-2-methylpropanoate
CID 145351258
2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
CID 161456900
2-(2,4-difluorophenyl)-N-[5-methoxy-2-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 131889857
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 163470079
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
N-(1-chloropropan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114299394
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate (CID 160797418) is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1.
What is the InChIKey of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate?
The InChIKey is GBSIDVZAUGWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O4/c1-17(2)15-31(16-18(3)4)24-11-10-21(35-27(5,6)26(33)34-7)14-23(24)30-25(32)12-19-8-9-20(28)13-22(19)29/h8-11,13-14,17-18H,12,15-16H2,1-7H3,(H,30,32).
What are the key properties of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate?
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate has a molecular weight of 490.59 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 160797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).