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

C27H31FN2O11 — CID 102005778

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(C=O)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C27H31FN2O11/c1-36-24(32)13-29(14-25(33)37-2)20-7-5-18(17-31)11-22(20)40-9-10-41-23-12-19(28)6-8-21(23)30(15-26(34)38-3)16-27(35)39-4/h5-8,11-12,17H,9-10,13-16H2,1-4H3
InChIKeyJHAVOHSTPHMJEQ-UHFFFAOYSA-N
MW578.55 g/mol
LogP1.40
Rot. Bonds16

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

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 102005778) has the molecular formula C27H31FN2O11 and a molecular weight of 578.55 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-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-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID102005778
Molecular FormulaC27H31FN2O11
Molecular Weight578.55 g/mol
Exact Mass578.19
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(C=O)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C27H31FN2O11/c1-36-24(32)13-29(14-25(33)37-2)20-7-5-18(17-31)11-22(20)40-9-10-41-23-12-19(28)6-8-21(23)30(15-26(34)38-3)16-27(35)39-4/h5-8,11-12,17H,9-10,13-16H2,1-4H3
InChIKeyJHAVOHSTPHMJEQ-UHFFFAOYSA-N
XLogP1.40
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]-5-fluorophenoxy]ethoxy]-4-(5-bromo-2,2,4,4-tetramethylpentoxy)-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 130367995
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
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-[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-fluoro-5-formylphenoxy)acetate
CID 168890908
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
4-(dimethylamino)-3-methoxybenzaldehyde;4-fluoro-3-methoxybenzaldehyde
CID 161410830
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
3-iodo-4-(2-methoxyethoxy)benzaldehyde
CID 169488676
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-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-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 102005778) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-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-formyl-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-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1ccc(F)cc1OCCOc1cc(C=O)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-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is JHAVOHSTPHMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O11/c1-36-24(32)13-29(14-25(33)37-2)20-7-5-18(17-31)11-22(20)40-9-10-41-23-12-19(28)6-8-21(23)30(15-26(34)38-3)16-27(35)39-4/h5-8,11-12,17H,9-10,13-16H2,1-4H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-fluorophenoxy]ethoxy]-4-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 578.55 g/mol, XLogP of 1.40, 16 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-formyl-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 102005778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).