methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate

C28H35ClN2O10 — CID 42643577

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(C)ccc1OCCOc1cc(C)c(Cl)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C28H35ClN2O10/c1-18-7-8-23(21(11-18)30(14-25(32)36-3)15-26(33)37-4)40-9-10-41-24-12-19(2)20(29)13-22(24)31(16-27(34)38-5)17-28(35)39-6/h7-8,11-13H,9-10,14-17H2,1-6H3
InChIKeyPSJRNCLVSUFSER-UHFFFAOYSA-N
MW595.05 g/mol
LogP2.72
Rot. Bonds15

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate (PubChem CID 42643577) has the molecular formula C28H35ClN2O10 and a molecular weight of 595.05 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate
PubChem CID42643577
Molecular FormulaC28H35ClN2O10
Molecular Weight595.05 g/mol
Exact Mass594.20
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(C)ccc1OCCOc1cc(C)c(Cl)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C28H35ClN2O10/c1-18-7-8-23(21(11-18)30(14-25(32)36-3)15-26(33)37-4)40-9-10-41-24-12-19(2)20(29)13-22(24)31(16-27(34)38-5)17-28(35)39-6/h7-8,11-13H,9-10,14-17H2,1-6H3
InChIKeyPSJRNCLVSUFSER-UHFFFAOYSA-N
XLogP2.72
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
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]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 102005778
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-[2-(2-amino-4-methylphenoxy)ethoxy]-5-chloro-4-methylaniline
CID 42643574
methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
CID 82553246
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
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
methyl 2-[(2-chloro-4-methylbenzoyl)-methylamino]acetate
CID 106509702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate (CID 42643577) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate is COC(=O)CN(CC(=O)OC)c1cc(C)ccc1OCCOc1cc(C)c(Cl)cc1N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate?
The InChIKey is PSJRNCLVSUFSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O10/c1-18-7-8-23(21(11-18)30(14-25(32)36-3)15-26(33)37-4)40-9-10-41-24-12-19(2)20(29)13-22(24)31(16-27(34)38-5)17-28(35)39-6/h7-8,11-13H,9-10,14-17H2,1-6H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate has a molecular weight of 595.05 g/mol, XLogP of 2.72, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate is sourced from PubChem (CID 42643577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).