ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate

C27H29ClN2O5 — CID 66539385

IUPACethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H29ClN2O5/c1-4-33-24-15-19(16-29-21-12-8-20(9-13-21)27(32)34-5-2)14-23(28)26(24)35-17-25(31)30-22-10-6-18(3)7-11-22/h6-15,29H,4-5,16-17H2,1-3H3,(H,30,31)
InChIKeyUUUMOPDOPFNWGE-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.85
Rot. Bonds11

About ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate

ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate (PubChem CID 66539385) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
PubChem CID66539385
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Nameethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H29ClN2O5/c1-4-33-24-15-19(16-29-21-12-8-20(9-13-21)27(32)34-5-2)14-23(28)26(24)35-17-25(31)30-22-10-6-18(3)7-11-22/h6-15,29H,4-5,16-17H2,1-3H3,(H,30,31)
InChIKeyUUUMOPDOPFNWGE-UHFFFAOYSA-N
XLogP5.85
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate with MolForge

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
2-[2-chloro-6-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539352
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421
2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539378
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-chloro-6-ethoxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51995300
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate (CID 66539385) is ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)cc1.
What is the InChIKey of ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate?
The InChIKey is UUUMOPDOPFNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-4-33-24-15-19(16-29-21-12-8-20(9-13-21)27(32)34-5-2)14-23(28)26(24)35-17-25(31)30-22-10-6-18(3)7-11-22/h6-15,29H,4-5,16-17H2,1-3H3,(H,30,31).
What are the key properties of ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate?
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate has a molecular weight of 496.99 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate is sourced from PubChem (CID 66539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).