1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate

C18H13Cl2F3O4 — CID 118592961

IUPAC1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
SMILESCc1cc(OC(=O)CCC(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C18H13Cl2F3O4/c1-10-8-11(2-4-14(10)19)26-16(24)6-7-17(25)27-12-3-5-15(20)13(9-12)18(21,22)23/h2-5,8-9H,6-7H2,1H3
InChIKeyUIWRCTCGJWEIDO-UHFFFAOYSA-N
MW421.20 g/mol
LogP5.61
Rot. Bonds5

About 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate

1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate (PubChem CID 118592961) has the molecular formula C18H13Cl2F3O4 and a molecular weight of 421.20 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
PubChem CID118592961
Molecular FormulaC18H13Cl2F3O4
Molecular Weight421.20 g/mol
Exact Mass420.01
IUPAC Name1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
SMILESCc1cc(OC(=O)CCC(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C18H13Cl2F3O4/c1-10-8-11(2-4-14(10)19)26-16(24)6-7-17(25)27-12-3-5-15(20)13(9-12)18(21,22)23/h2-5,8-9H,6-7H2,1H3
InChIKeyUIWRCTCGJWEIDO-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.20
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
CID 91717851
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
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-phenylacetate
CID 962569
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate (CID 118592961) is 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate is Cc1cc(OC(=O)CCC(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate?
The InChIKey is UIWRCTCGJWEIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3O4/c1-10-8-11(2-4-14(10)19)26-16(24)6-7-17(25)27-12-3-5-15(20)13(9-12)18(21,22)23/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate?
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate has a molecular weight of 421.20 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate is sourced from PubChem (CID 118592961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).