methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate

C40H44N2O12 — CID 54313950

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1ccc(OCc2ccccc2)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C40H44N2O12/c1-47-37(43)23-41(24-38(44)48-2)33-21-31(53-27-29-11-7-5-8-12-29)15-17-35(33)51-19-20-52-36-18-16-32(54-28-30-13-9-6-10-14-30)22-34(36)42(25-39(45)49-3)26-40(46)50-4/h5-18,21-22H,19-20,23-28H2,1-4H3
InChIKeySMVJMRKGPUMQLH-UHFFFAOYSA-N
MW744.79 g/mol
LogP4.61
Rot. Bonds21

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate (PubChem CID 54313950) has the molecular formula C40H44N2O12 and a molecular weight of 744.79 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
PubChem CID54313950
Molecular FormulaC40H44N2O12
Molecular Weight744.79 g/mol
Exact Mass744.29
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1ccc(OCc2ccccc2)cc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C40H44N2O12/c1-47-37(43)23-41(24-38(44)48-2)33-21-31(53-27-29-11-7-5-8-12-29)15-17-35(33)51-19-20-52-36-18-16-32(54-28-30-13-9-6-10-14-30)22-34(36)42(25-39(45)49-3)26-40(46)50-4/h5-18,21-22H,19-20,23-28H2,1-4H3
InChIKeySMVJMRKGPUMQLH-UHFFFAOYSA-N
XLogP4.61
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 102005769
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
CID 56957808
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate (CID 54313950) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate is COC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1ccc(OCc2ccccc2)cc1N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate?
The InChIKey is SMVJMRKGPUMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O12/c1-47-37(43)23-41(24-38(44)48-2)33-21-31(53-27-29-11-7-5-8-12-29)15-17-35(33)51-19-20-52-36-18-16-32(54-28-30-13-9-6-10-14-30)22-34(36)42(25-39(45)49-3)26-40(46)50-4/h5-18,21-22H,19-20,23-28H2,1-4H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate has a molecular weight of 744.79 g/mol, XLogP of 4.61, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate is sourced from PubChem (CID 54313950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).