methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate

C18H18Cl2O4 — CID 123685242

IUPACmethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2O4/c1-22-18(21)6-3-9-23-15-4-2-5-16(11-15)24-12-13-7-8-14(19)10-17(13)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyABRNZBGBMWGFSO-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.90
Rot. Bonds8

About methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate

methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate (PubChem CID 123685242) has the molecular formula C18H18Cl2O4 and a molecular weight of 369.24 g/mol. Its IUPAC name is methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
PubChem CID123685242
Molecular FormulaC18H18Cl2O4
Molecular Weight369.24 g/mol
Exact Mass368.06
IUPAC Namemethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2O4/c1-22-18(21)6-3-9-23-15-4-2-5-16(11-15)24-12-13-7-8-14(19)10-17(13)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyABRNZBGBMWGFSO-UHFFFAOYSA-N
XLogP4.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571
N-[(2,4-dichlorophenyl)methyl]-3-(3-methylphenoxy)propanamide
CID 2446420
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295971
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
(2,4-dichlorophenyl)methyl 2-(3-aminophenoxy)acetate
CID 61321528
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 112977363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate?
The IUPAC name of methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate (CID 123685242) is methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate?
The canonical SMILES for methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate is COC(=O)CCCOc1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate?
The InChIKey is ABRNZBGBMWGFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-22-18(21)6-3-9-23-15-4-2-5-16(11-15)24-12-13-7-8-14(19)10-17(13)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3.
What are the key properties of methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate?
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate has a molecular weight of 369.24 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate is sourced from PubChem (CID 123685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).