(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid

C23H23F2NO4 — CID 89366919

IUPAC(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(C)(F)F)NC(=O)CC2(C)C
InChIInChI=1S/C23H23F2NO4/c1-13-9-17-18(26-20(27)12-22(17,2)3)11-15(13)16-10-14(6-8-21(28)29)5-7-19(16)30-23(4,24)25/h5-11H,12H2,1-4H3,(H,26,27)(H,28,29)/b8-6+
InChIKeyDNQOPXMVTZZNLN-SOFGYWHQSA-N
MW415.44 g/mol
LogP5.37
Rot. Bonds5

About (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid (PubChem CID 89366919) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
PubChem CID89366919
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(C)(F)F)NC(=O)CC2(C)C
InChIInChI=1S/C23H23F2NO4/c1-13-9-17-18(26-20(27)12-22(17,2)3)11-15(13)16-10-14(6-8-21(28)29)5-7-19(16)30-23(4,24)25/h5-11H,12H2,1-4H3,(H,26,27)(H,28,29)/b8-6+
InChIKeyDNQOPXMVTZZNLN-SOFGYWHQSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid (CID 89366919) is (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid is Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(C)(F)F)NC(=O)CC2(C)C.
What is the InChIKey of (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid?
The InChIKey is DNQOPXMVTZZNLN-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-13-9-17-18(26-20(27)12-22(17,2)3)11-15(13)16-10-14(6-8-21(28)29)5-7-19(16)30-23(4,24)25/h5-11H,12H2,1-4H3,(H,26,27)(H,28,29)/b8-6+.
What are the key properties of (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid has a molecular weight of 415.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 89366919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).