4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate

C18H16Cl2O5 — CID 91736040

IUPAC4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
SMILESCOc1cc(Cl)ccc1OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H16Cl2O5/c1-11-9-13(4-5-14(11)20)24-17(21)7-8-18(22)25-15-6-3-12(19)10-16(15)23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJEASZMFPGBJMMY-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.60
Rot. Bonds6

About 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate

4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate (PubChem CID 91736040) has the molecular formula C18H16Cl2O5 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
PubChem CID91736040
Molecular FormulaC18H16Cl2O5
Molecular Weight383.23 g/mol
Exact Mass382.04
IUPAC Name4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
SMILESCOc1cc(Cl)ccc1OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H16Cl2O5/c1-11-9-13(4-5-14(11)20)24-17(21)7-8-18(22)25-15-6-3-12(19)10-16(15)23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJEASZMFPGBJMMY-UHFFFAOYSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202
4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
CID 91717851
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanamide
CID 7794724

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate?
The IUPAC name of 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate (CID 91736040) is 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate.
What is the SMILES notation for 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate?
The canonical SMILES for 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate is COc1cc(Cl)ccc1OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate?
The InChIKey is JEASZMFPGBJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O5/c1-11-9-13(4-5-14(11)20)24-17(21)7-8-18(22)25-15-6-3-12(19)10-16(15)23-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate?
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate has a molecular weight of 383.23 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate is sourced from PubChem (CID 91736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).