4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

C14H11ClF4O4 — CID 91734680

IUPAC4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESCc1cc(Cl)ccc1OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H11ClF4O4/c1-8-6-9(15)2-3-10(8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-6,13H,7H2,1H3/b5-4+
InChIKeyJNECXXXNXBLUAD-SNAWJCMRSA-N
MW354.68 g/mol
LogP3.55
Rot. Bonds6

About 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (PubChem CID 91734680) has the molecular formula C14H11ClF4O4 and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
PubChem CID91734680
Molecular FormulaC14H11ClF4O4
Molecular Weight354.68 g/mol
Exact Mass354.03
IUPAC Name4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESCc1cc(Cl)ccc1OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H11ClF4O4/c1-8-6-9(15)2-3-10(8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-6,13H,7H2,1H3/b5-4+
InChIKeyJNECXXXNXBLUAD-SNAWJCMRSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91734651
2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
CID 2837409
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91718912
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
CID 71381327
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190
2,2,3,3-tetrafluoropropyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 795112
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (CID 91734680) is 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is Cc1cc(Cl)ccc1OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The InChIKey is JNECXXXNXBLUAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11ClF4O4/c1-8-6-9(15)2-3-10(8)23-12(21)5-4-11(20)22-7-14(18,19)13(16)17/h2-6,13H,7H2,1H3/b5-4+.
What are the key properties of 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate has a molecular weight of 354.68 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).