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

C25H28ClFN2O6 — CID 123756337

IUPACethyl 3-(4-chloro-3-fluorophenyl)-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)c(F)c1
InChIInChI=1S/C25H28ClFN2O6/c1-3-34-25(32)14-20(17-5-6-18(26)19(27)13-17)28-15-16-4-7-21(22(12-16)33-2)35-11-10-29-23(30)8-9-24(29)31/h4-9,12-13,20,28,30-31H,3,10-11,14-15H2,1-2H3
InChIKeyVCATUBNQGZESQY-UHFFFAOYSA-N
MW506.96 g/mol
LogP4.56
Rot. Bonds12

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

ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate (PubChem CID 123756337) has the molecular formula C25H28ClFN2O6 and a molecular weight of 506.96 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
PubChem CID123756337
Molecular FormulaC25H28ClFN2O6
Molecular Weight506.96 g/mol
Exact Mass506.16
IUPAC Nameethyl 3-(4-chloro-3-fluorophenyl)-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)c(F)c1
InChIInChI=1S/C25H28ClFN2O6/c1-3-34-25(32)14-20(17-5-6-18(26)19(27)13-17)28-15-16-4-7-21(22(12-16)33-2)35-11-10-29-23(30)8-9-24(29)31/h4-9,12-13,20,28,30-31H,3,10-11,14-15H2,1-2H3
InChIKeyVCATUBNQGZESQY-UHFFFAOYSA-N
XLogP4.56
TPSA102.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
CID 123851122
ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate
CID 123749142
3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 123416577
ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
CID 161117494
ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate
CID 160745769
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123343326
1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 107988738
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 90014569

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate (CID 123756337) is ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-(4-chloro-3-fluorophenyl)-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)c(F)c1.
What is the InChIKey of ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
The InChIKey is VCATUBNQGZESQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O6/c1-3-34-25(32)14-20(17-5-6-18(26)19(27)13-17)28-15-16-4-7-21(22(12-16)33-2)35-11-10-29-23(30)8-9-24(29)31/h4-9,12-13,20,28,30-31H,3,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate?
ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate has a molecular weight of 506.96 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate is sourced from PubChem (CID 123756337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).