3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide

C26H22FNO2 — CID 67592766

IUPAC3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc2c(c1)CCC(c1ccc(F)cc1)=C2c1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C26H22FNO2/c1-30-22-12-14-24-20(16-22)9-13-23(18-7-10-21(27)11-8-18)26(24)19-5-2-17(3-6-19)4-15-25(28)29/h2-8,10-12,14-16H,9,13H2,1H3,(H2,28,29)
InChIKeyXOHQVUXQEYGFHF-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.24
Rot. Bonds5

About 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide

3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide (PubChem CID 67592766) has the molecular formula C26H22FNO2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide
PubChem CID67592766
Molecular FormulaC26H22FNO2
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc2c(c1)CCC(c1ccc(F)cc1)=C2c1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C26H22FNO2/c1-30-22-12-14-24-20(16-22)9-13-23(18-7-10-21(27)11-8-18)26(24)19-5-2-17(3-6-19)4-15-25(28)29/h2-8,10-12,14-16H,9,13H2,1H3,(H2,28,29)
InChIKeyXOHQVUXQEYGFHF-UHFFFAOYSA-N
XLogP5.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide (CID 67592766) is 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide is COc1ccc2c(c1)CCC(c1ccc(F)cc1)=C2c1ccc(C=CC(N)=O)cc1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide?
The InChIKey is XOHQVUXQEYGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2/c1-30-22-12-14-24-20(16-22)9-13-23(18-7-10-21(27)11-8-18)26(24)19-5-2-17(3-6-19)4-15-25(28)29/h2-8,10-12,14-16H,9,13H2,1H3,(H2,28,29).
What are the key properties of 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide?
3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 67592766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).