ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate

C25H29ClN2O6 — CID 123851122

IUPACethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
SMILESCCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O6/c1-3-33-25(31)15-20(18-5-7-19(26)8-6-18)27-16-17-4-9-21(22(14-17)32-2)34-13-12-28-23(29)10-11-24(28)30/h4-11,14,20,27,29-30H,3,12-13,15-16H2,1-2H3
InChIKeyBEGOXCAKHZHDPM-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.42
Rot. Bonds12

About ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate

ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate (PubChem CID 123851122) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
PubChem CID123851122
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Nameethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
SMILESCCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O6/c1-3-33-25(31)15-20(18-5-7-19(26)8-6-18)27-16-17-4-9-21(22(14-17)32-2)34-13-12-28-23(29)10-11-24(28)30/h4-11,14,20,27,29-30H,3,12-13,15-16H2,1-2H3
InChIKeyBEGOXCAKHZHDPM-UHFFFAOYSA-N
XLogP4.42
TPSA102.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate with MolForge

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Related Compounds

ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
CID 123756337
ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate
CID 123749142
ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
CID 161117494
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid
CID 123661856
ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methylamino]propanoate
CID 90066102
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate (CID 123851122) is ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate is CCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The InChIKey is BEGOXCAKHZHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-3-33-25(31)15-20(18-5-7-19(26)8-6-18)27-16-17-4-9-21(22(14-17)32-2)34-13-12-28-23(29)10-11-24(28)30/h4-11,14,20,27,29-30H,3,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate has a molecular weight of 488.97 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate is sourced from PubChem (CID 123851122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).