(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal

C21H18FNO2 — CID 89187554

IUPAC(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal
SMILESCOc1c(C)cc(/C=C/C=O)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C21H18FNO2/c1-14-10-17(4-3-9-24)19-12-16(13-23-20(19)21(14)25-2)11-15-5-7-18(22)8-6-15/h3-10,12-13H,11H2,1-2H3/b4-3+
InChIKeyHEPCISDMHDHEKR-ONEGZZNKSA-N
MW335.38 g/mol
LogP4.49
Rot. Bonds5

About (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal

(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal (PubChem CID 89187554) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal
PubChem CID89187554
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal
SMILESCOc1c(C)cc(/C=C/C=O)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C21H18FNO2/c1-14-10-17(4-3-9-24)19-12-16(13-23-20(19)21(14)25-2)11-15-5-7-18(22)8-6-15/h3-10,12-13H,11H2,1-2H3/b4-3+
InChIKeyHEPCISDMHDHEKR-ONEGZZNKSA-N
XLogP4.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal (CID 89187554) is (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal is COc1c(C)cc(/C=C/C=O)c2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal?
The InChIKey is HEPCISDMHDHEKR-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18FNO2/c1-14-10-17(4-3-9-24)19-12-16(13-23-20(19)21(14)25-2)11-15-5-7-18(22)8-6-15/h3-10,12-13H,11H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal?
(E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal has a molecular weight of 335.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylquinolin-5-yl]prop-2-enal is sourced from PubChem (CID 89187554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).