methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate

C35H48BrFN2O11 — CID 130367995

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(OCC(C)(C)CC(C)(C)CBr)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C35H48BrFN2O11/c1-34(2,22-36)21-35(3,4)23-50-25-10-12-27(39(19-32(42)46-7)20-33(43)47-8)29(16-25)49-14-13-48-28-15-24(37)9-11-26(28)38(17-30(40)44-5)18-31(41)45-6/h9-12,15-16H,13-14,17-23H2,1-8H3
InChIKeyKNPQPSKOGMJTAT-UHFFFAOYSA-N
MW771.67 g/mol
LogP4.80
Rot. Bonds21

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 130367995) has the molecular formula C35H48BrFN2O11 and a molecular weight of 771.67 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID130367995
Molecular FormulaC35H48BrFN2O11
Molecular Weight771.67 g/mol
Exact Mass770.24
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(OCC(C)(C)CC(C)(C)CBr)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C35H48BrFN2O11/c1-34(2,22-36)21-35(3,4)23-50-25-10-12-27(39(19-32(42)46-7)20-33(43)47-8)29(16-25)49-14-13-48-28-15-24(37)9-11-26(28)38(17-30(40)44-5)18-31(41)45-6/h9-12,15-16H,13-14,17-23H2,1-8H3
InChIKeyKNPQPSKOGMJTAT-UHFFFAOYSA-N
XLogP4.80
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 102005778
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 102005769
methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
CID 58545387
2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
CID 102981408
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 144851244
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-3-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]acetate iodide
CID 134913989
1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone
CID 63069027
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid
CID 169136497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 130367995) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(OCC(C)(C)CC(C)(C)CBr)ccc1N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is KNPQPSKOGMJTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48BrFN2O11/c1-34(2,22-36)21-35(3,4)23-50-25-10-12-27(39(19-32(42)46-7)20-33(43)47-8)29(16-25)49-14-13-48-28-15-24(37)9-11-26(28)38(17-30(40)44-5)18-31(41)45-6/h9-12,15-16H,13-14,17-23H2,1-8H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 771.67 g/mol, XLogP of 4.80, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 130367995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).