ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate

C18H11ClF4N2O4 — CID 71534411

IUPACethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(C)(c1ccc([N+](=O)[O-])c(Cl)c1)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C18H11ClF4N2O4/c1-3-29-17(26)18(2,8-4-5-11(25(27)28)10(19)6-8)12-15(22)13(20)9(7-24)14(21)16(12)23/h4-6H,3H2,1-2H3
InChIKeyXIPQAKYKXQAVPY-UHFFFAOYSA-N
MW430.74 g/mol
LogP4.55
Rot. Bonds5

About ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate

ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate (PubChem CID 71534411) has the molecular formula C18H11ClF4N2O4 and a molecular weight of 430.74 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate
PubChem CID71534411
Molecular FormulaC18H11ClF4N2O4
Molecular Weight430.74 g/mol
Exact Mass430.03
IUPAC Nameethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(C)(c1ccc([N+](=O)[O-])c(Cl)c1)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C18H11ClF4N2O4/c1-3-29-17(26)18(2,8-4-5-11(25(27)28)10(19)6-8)12-15(22)13(20)9(7-24)14(21)16(12)23/h4-6H,3H2,1-2H3
InChIKeyXIPQAKYKXQAVPY-UHFFFAOYSA-N
XLogP4.55
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate (CID 71534411) is ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate is CCOC(=O)C(C)(c1ccc([N+](=O)[O-])c(Cl)c1)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate?
The InChIKey is XIPQAKYKXQAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O4/c1-3-29-17(26)18(2,8-4-5-11(25(27)28)10(19)6-8)12-15(22)13(20)9(7-24)14(21)16(12)23/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate?
ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate has a molecular weight of 430.74 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate is sourced from PubChem (CID 71534411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).