ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate

C20H19F3O4 — CID 118619879

IUPACethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1cccc(-c2ccc(C(F)(F)F)c(OC)c2C=O)c1
InChIInChI=1S/C20H19F3O4/c1-4-27-19(25)12(2)13-6-5-7-14(10-13)15-8-9-17(20(21,22)23)18(26-3)16(15)11-24/h5-12H,4H2,1-3H3
InChIKeyDKXNRMGKPZHSCX-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.86
Rot. Bonds6

About ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate

ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 118619879) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID118619879
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Nameethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1cccc(-c2ccc(C(F)(F)F)c(OC)c2C=O)c1
InChIInChI=1S/C20H19F3O4/c1-4-27-19(25)12(2)13-6-5-7-14(10-13)15-8-9-17(20(21,22)23)18(26-3)16(15)11-24/h5-12H,4H2,1-3H3
InChIKeyDKXNRMGKPZHSCX-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 118619879) is ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate is CCOC(=O)C(C)c1cccc(-c2ccc(C(F)(F)F)c(OC)c2C=O)c1.
What is the InChIKey of ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is DKXNRMGKPZHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-4-27-19(25)12(2)13-6-5-7-14(10-13)15-8-9-17(20(21,22)23)18(26-3)16(15)11-24/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate?
ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 380.36 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 118619879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).