ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate

C31H33ClN2O6 — CID 58288521

IUPACethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C31H33ClN2O6/c1-4-34(31(37)22-7-8-22)19-23-18-25(33-30(36)21-9-11-24(32)12-10-21)13-15-26(23)40-28-16-20(6-14-27(28)38-3)17-29(35)39-5-2/h6,9-16,18,22H,4-5,7-8,17,19H2,1-3H3,(H,33,36)
InChIKeyOOKMBIYIMUYARR-UHFFFAOYSA-N
MW565.07 g/mol
LogP6.26
Rot. Bonds12

About ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate (PubChem CID 58288521) has the molecular formula C31H33ClN2O6 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
PubChem CID58288521
Molecular FormulaC31H33ClN2O6
Molecular Weight565.07 g/mol
Exact Mass564.20
IUPAC Nameethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C31H33ClN2O6/c1-4-34(31(37)22-7-8-22)19-23-18-25(33-30(36)21-9-11-24(32)12-10-21)13-15-26(23)40-28-16-20(6-14-27(28)38-3)17-29(35)39-5-2/h6,9-16,18,22H,4-5,7-8,17,19H2,1-3H3,(H,33,36)
InChIKeyOOKMBIYIMUYARR-UHFFFAOYSA-N
XLogP6.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372867
ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
CID 58149020
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288526
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
cis-(1S,3R)-3-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683673
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 30688450
ethyl 2-[3-[4-amino-2-[(4-chlorophenyl)-sulfanylmethyl]phenoxy]-4-methoxyphenyl]acetate
CID 87094902
ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372726
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
N-[3-amino-4-(diethylamino)phenyl]-4-chlorobenzamide
CID 91676407
ethyl 2-[4-methoxy-3-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-[(2-phenylacetyl)amino]phenoxy]phenyl]acetate
CID 58237430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate (CID 58288521) is ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(CC)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is OOKMBIYIMUYARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O6/c1-4-34(31(37)22-7-8-22)19-23-18-25(33-30(36)21-9-11-24(32)12-10-21)13-15-26(23)40-28-16-20(6-14-27(28)38-3)17-29(35)39-5-2/h6,9-16,18,22H,4-5,7-8,17,19H2,1-3H3,(H,33,36).
What are the key properties of ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 565.07 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58288521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).