(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate

C18H18Cl2O5 — CID 14661643

IUPAC(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
SMILESCOc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(Cl)cc1OC
InChIInChI=1S/C18H18Cl2O5/c1-22-16-10-12(19)5-7-14(16)24-9-3-4-18(21)25-15-8-6-13(20)11-17(15)23-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMXFWPJYNFQIVCN-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.78
Rot. Bonds8

About (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate

(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate (PubChem CID 14661643) has the molecular formula C18H18Cl2O5 and a molecular weight of 385.24 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
PubChem CID14661643
Molecular FormulaC18H18Cl2O5
Molecular Weight385.24 g/mol
Exact Mass384.05
IUPAC Name(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
SMILESCOc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(Cl)cc1OC
InChIInChI=1S/C18H18Cl2O5/c1-22-16-10-12(19)5-7-14(16)24-9-3-4-18(21)25-15-8-6-13(20)11-17(15)23-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMXFWPJYNFQIVCN-UHFFFAOYSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91708364
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
CID 63056201
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
CID 19184255
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate?
The IUPAC name of (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate (CID 14661643) is (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate.
What is the SMILES notation for (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate?
The canonical SMILES for (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate is COc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(Cl)cc1OC.
What is the InChIKey of (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate?
The InChIKey is MXFWPJYNFQIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O5/c1-22-16-10-12(19)5-7-14(16)24-9-3-4-18(21)25-15-8-6-13(20)11-17(15)23-2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate?
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate has a molecular weight of 385.24 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate is sourced from PubChem (CID 14661643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).