4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C14H13ClF4O4 — CID 91734974

IUPAC4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OCC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C14H13ClF4O4/c1-8-2-3-10(9(15)6-8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-3,6,13H,4-5,7H2,1H3
InChIKeyBNBFPHXNJYILJR-UHFFFAOYSA-N
MW356.70 g/mol
LogP3.78
Rot. Bonds7

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

4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734974) has the molecular formula C14H13ClF4O4 and a molecular weight of 356.70 g/mol. Its IUPAC name is 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734974
Molecular FormulaC14H13ClF4O4
Molecular Weight356.70 g/mol
Exact Mass356.04
IUPAC Name4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OCC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C14H13ClF4O4/c1-8-2-3-10(9(15)6-8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-3,6,13H,4-5,7H2,1H3
InChIKeyBNBFPHXNJYILJR-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
CID 2084
Propionic acid, 6-chloro-o-tolyl ester
CID 94889
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CID 2232809
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
Acetic acid, 2-(4-butoxy-3-chlorophenyl)-
CID 27380
Alclofenac sodium
CID 23662400
4-(2-Chloro-4-methylphenoxy)butanoic acid
CID 54793000
3-(2-Chloro-4-methylphenoxy)propanoic acid
CID 20313897
(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 51003400
4-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid
CID 53788516
Ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate
CID 58244309
Methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129276429

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734974) is 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is Cc1ccc(OC(=O)CCC(=O)OCC(F)(F)C(F)F)c(Cl)c1.
What is the InChIKey of 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is BNBFPHXNJYILJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4O4/c1-8-2-3-10(9(15)6-8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 356.70 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-4-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).