ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate

C28H31ClN2O6 — CID 15941113

IUPACethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O6/c1-4-20-9-11-23(30-17-20)13-14-36-26-15-21(10-12-25(26)34-3)18-31(19-27(32)35-5-2)28(33)37-24-8-6-7-22(29)16-24/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3
InChIKeyHURVDKSNFURKNF-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.49
Rot. Bonds12

About ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate

ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate (PubChem CID 15941113) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate
PubChem CID15941113
Molecular FormulaC28H31ClN2O6
Molecular Weight527.02 g/mol
Exact Mass526.19
IUPAC Nameethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O6/c1-4-20-9-11-23(30-17-20)13-14-36-26-15-21(10-12-25(26)34-3)18-31(19-27(32)35-5-2)28(33)37-24-8-6-7-22(29)16-24/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3
InChIKeyHURVDKSNFURKNF-UHFFFAOYSA-N
XLogP5.49
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate (CID 15941113) is ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate?
The InChIKey is HURVDKSNFURKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-4-20-9-11-23(30-17-20)13-14-36-26-15-21(10-12-25(26)34-3)18-31(19-27(32)35-5-2)28(33)37-24-8-6-7-22(29)16-24/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3.
What are the key properties of ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate?
ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate has a molecular weight of 527.02 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate is sourced from PubChem (CID 15941113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).