ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate

C36H41ClN2O6 — CID 163872964

IUPACethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(C2=CC=C(c3ccc(OCC)nc3)CC2(C)CN(CC)C(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H41ClN2O6/c1-6-39(34(40)23-45-29-14-12-28(37)13-15-29)24-36(4)21-26(27-11-18-33(38-22-27)43-7-2)10-16-31(36)30-19-25(9-17-32(30)42-5)20-35(41)44-8-3/h9-19,22H,6-8,20-21,23-24H2,1-5H3
InChIKeyPMKWPMAQXCGMEE-UHFFFAOYSA-N
MW633.19 g/mol
LogP7.05
Rot. Bonds14

About ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate

ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate (PubChem CID 163872964) has the molecular formula C36H41ClN2O6 and a molecular weight of 633.19 g/mol. Its IUPAC name is ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate
PubChem CID163872964
Molecular FormulaC36H41ClN2O6
Molecular Weight633.19 g/mol
Exact Mass632.27
IUPAC Nameethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(C2=CC=C(c3ccc(OCC)nc3)CC2(C)CN(CC)C(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H41ClN2O6/c1-6-39(34(40)23-45-29-14-12-28(37)13-15-29)24-36(4)21-26(27-11-18-33(38-22-27)43-7-2)10-16-31(36)30-19-25(9-17-32(30)42-5)20-35(41)44-8-3/h9-19,22H,6-8,20-21,23-24H2,1-5H3
InChIKeyPMKWPMAQXCGMEE-UHFFFAOYSA-N
XLogP7.05
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
CID 58149023
2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid
CID 66607613
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
ethyl 2-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenoxy]acetate
CID 154145410
[2-(diethylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 71820778
ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid
CID 879607
ethyl 2-[3-[2-[[ethyl(propanoyl)amino]methyl]quinolin-3-yl]-4-methoxyphenyl]acetate
CID 58579958
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
2-(4-chlorophenoxy)-N-ethyl-N-prop-2-ynylacetamide
CID 78970690
ethyl 2-[[2-(3,4-dichlorophenoxy)acetyl]-ethylamino]acetate
CID 61022121
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate (CID 163872964) is ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(C2=CC=C(c3ccc(OCC)nc3)CC2(C)CN(CC)C(=O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate?
The InChIKey is PMKWPMAQXCGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O6/c1-6-39(34(40)23-45-29-14-12-28(37)13-15-29)24-36(4)21-26(27-11-18-33(38-22-27)43-7-2)10-16-31(36)30-19-25(9-17-32(30)42-5)20-35(41)44-8-3/h9-19,22H,6-8,20-21,23-24H2,1-5H3.
What are the key properties of ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate has a molecular weight of 633.19 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 163872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).