methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate

C33H37FN2O11 — CID 102005769

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1c(F)cccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C33H37FN2O11/c1-41-29(37)18-35(19-30(38)42-2)26-12-8-11-25(34)33(26)46-16-15-45-28-14-13-24(47-22-23-9-6-5-7-10-23)17-27(28)36(20-31(39)43-3)21-32(40)44-4/h5-14,17H,15-16,18-22H2,1-4H3
InChIKeyOKDJPOYUBTXUTO-UHFFFAOYSA-N
MW656.66 g/mol
LogP3.17
Rot. Bonds18

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 102005769) has the molecular formula C33H37FN2O11 and a molecular weight of 656.66 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID102005769
Molecular FormulaC33H37FN2O11
Molecular Weight656.66 g/mol
Exact Mass656.24
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1c(F)cccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C33H37FN2O11/c1-41-29(37)18-35(19-30(38)42-2)26-12-8-11-25(34)33(26)46-16-15-45-28-14-13-24(47-22-23-9-6-5-7-10-23)17-27(28)36(20-31(39)43-3)21-32(40)44-4/h5-14,17H,15-16,18-22H2,1-4H3
InChIKeyOKDJPOYUBTXUTO-UHFFFAOYSA-N
XLogP3.17
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428
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
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
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
3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
CID 56957808
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
methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of 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) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1cc(OCc2ccccc2)ccc1OCCOc1c(F)cccc1N(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]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is OKDJPOYUBTXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O11/c1-41-29(37)18-35(19-30(38)42-2)26-12-8-11-25(34)33(26)46-16-15-45-28-14-13-24(47-22-23-9-6-5-7-10-23)17-27(28)36(20-31(39)43-3)21-32(40)44-4/h5-14,17H,15-16,18-22H2,1-4H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 656.66 g/mol, XLogP of 3.17, 18 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]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 102005769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).