ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate

C24H22Cl3FN2O3 — CID 139967372

IUPACethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(COc2ccc(-c3ncnc(CC)c3Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C24H22Cl3FN2O3/c1-3-21-22(27)23(30-13-29-21)17-7-6-16(11-20(17)28)33-12-14-5-8-18(25)15(9-14)10-19(26)24(31)32-4-2/h5-9,11,13,19H,3-4,10,12H2,1-2H3
InChIKeyHHLSQEJTGPXRPB-UHFFFAOYSA-N
MW511.81 g/mol
LogP6.44
Rot. Bonds9

About ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate

ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate (PubChem CID 139967372) has the molecular formula C24H22Cl3FN2O3 and a molecular weight of 511.81 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate
PubChem CID139967372
Molecular FormulaC24H22Cl3FN2O3
Molecular Weight511.81 g/mol
Exact Mass510.07
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(COc2ccc(-c3ncnc(CC)c3Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C24H22Cl3FN2O3/c1-3-21-22(27)23(30-13-29-21)17-7-6-16(11-20(17)28)33-12-14-5-8-18(25)15(9-14)10-19(26)24(31)32-4-2/h5-9,11,13,19H,3-4,10,12H2,1-2H3
InChIKeyHHLSQEJTGPXRPB-UHFFFAOYSA-N
XLogP6.44
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate with MolForge

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Related Compounds

propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate
CID 139967375
ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
CID 170885412
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
2-[4-[(4-chloro-3-ethylphenoxy)methyl]phenyl]ethanamine
CID 105350803
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350
fluoro 3-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-3-ethoxypropanoate
CID 143917773
3-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 123785109
ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
CID 139884477
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate (CID 139967372) is ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(COc2ccc(-c3ncnc(CC)c3Cl)c(F)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate?
The InChIKey is HHLSQEJTGPXRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3FN2O3/c1-3-21-22(27)23(30-13-29-21)17-7-6-16(11-20(17)28)33-12-14-5-8-18(25)15(9-14)10-19(26)24(31)32-4-2/h5-9,11,13,19H,3-4,10,12H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate?
ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate has a molecular weight of 511.81 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate is sourced from PubChem (CID 139967372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).