3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride

C21H22Cl3NO4 — CID 142765936

IUPAC3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride
SMILESCOc1cc(C2CN(CCC(=O)Cl)CCO2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl3NO4/c1-27-19-11-14(20-12-25(9-10-28-20)8-7-21(24)26)5-6-18(19)29-13-15-16(22)3-2-4-17(15)23/h2-6,11,20H,7-10,12-13H2,1H3
InChIKeyNVNDSYURFNREKX-UHFFFAOYSA-N
MW458.77 g/mol
LogP5.11
Rot. Bonds8

About 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride

3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride (PubChem CID 142765936) has the molecular formula C21H22Cl3NO4 and a molecular weight of 458.77 g/mol. Its IUPAC name is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride
PubChem CID142765936
Molecular FormulaC21H22Cl3NO4
Molecular Weight458.77 g/mol
Exact Mass457.06
IUPAC Name3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride
SMILESCOc1cc(C2CN(CCC(=O)Cl)CCO2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl3NO4/c1-27-19-11-14(20-12-25(9-10-28-20)8-7-21(24)26)5-6-18(19)29-13-15-16(22)3-2-4-17(15)23/h2-6,11,20H,7-10,12-13H2,1H3
InChIKeyNVNDSYURFNREKX-UHFFFAOYSA-N
XLogP5.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate
CID 88867895
3-[2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765975
3-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032631
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032572
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142766039
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
butan-2-yloxy-[3-[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]morpholin-4-yl]propyl]phosphinic acid
CID 88867904
3-[2-[4-[3-(4-chlorophenyl)propoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765989
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
methyl 2-phenylmethoxy-5-(4-propylmorpholin-2-yl)benzoate
CID 57440694

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride?
The IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride (CID 142765936) is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride.
What is the SMILES notation for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride?
The canonical SMILES for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride is COc1cc(C2CN(CCC(=O)Cl)CCO2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride?
The InChIKey is NVNDSYURFNREKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3NO4/c1-27-19-11-14(20-12-25(9-10-28-20)8-7-21(24)26)5-6-18(19)29-13-15-16(22)3-2-4-17(15)23/h2-6,11,20H,7-10,12-13H2,1H3.
What are the key properties of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride?
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride has a molecular weight of 458.77 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride is sourced from PubChem (CID 142765936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).