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

C34H46N2O12 — CID 144851244

IUPACmethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c(N(CC(=O)OC)CC(=O)OC)cc1C=O
InChIInChI=1S/C34H46N2O12/c1-6-7-8-9-12-15-46-29-19-30(27(18-25(29)24-37)36(22-33(40)44-4)23-34(41)45-5)48-17-16-47-28-14-11-10-13-26(28)35(20-31(38)42-2)21-32(39)43-3/h10-11,13-14,18-19,24H,6-9,12,15-17,20-23H2,1-5H3
InChIKeyWKVBPVVXNZBJEX-UHFFFAOYSA-N
MW674.74 g/mol
LogP3.61
Rot. Bonds23

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

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 144851244) has the molecular formula C34H46N2O12 and a molecular weight of 674.74 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID144851244
Molecular FormulaC34H46N2O12
Molecular Weight674.74 g/mol
Exact Mass674.31
IUPAC Namemethyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c(N(CC(=O)OC)CC(=O)OC)cc1C=O
InChIInChI=1S/C34H46N2O12/c1-6-7-8-9-12-15-46-29-19-30(27(18-25(29)24-37)36(22-33(40)44-4)23-34(41)45-5)48-17-16-47-28-14-11-10-13-26(28)35(20-31(38)42-2)21-32(39)43-3/h10-11,13-14,18-19,24H,6-9,12,15-17,20-23H2,1-5H3
InChIKeyWKVBPVVXNZBJEX-UHFFFAOYSA-N
XLogP3.61
TPSA156.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-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-octoxyphenyl)acetate
CID 70186261
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate
CID 11599598
boric acid;2-hexoxy-N,N-diphenylaniline
CID 174868149
methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate
CID 56662734
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of 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) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-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-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate is CCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c(N(CC(=O)OC)CC(=O)OC)cc1C=O.
What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is WKVBPVVXNZBJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O12/c1-6-7-8-9-12-15-46-29-19-30(27(18-25(29)24-37)36(22-33(40)44-4)23-34(41)45-5)48-17-16-47-28-14-11-10-13-26(28)35(20-31(38)42-2)21-32(39)43-3/h10-11,13-14,18-19,24H,6-9,12,15-17,20-23H2,1-5H3.
What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 674.74 g/mol, XLogP of 3.61, 23 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-formyl-5-heptoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 144851244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).