3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

C20H16FNO2 — CID 20926835

IUPAC3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc(F)c2)c(-c2ccc3c(c2)CCCC3)c1=O
InChIInChI=1S/C20H16FNO2/c21-15-6-3-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-11,22H,1-2,4-5H2
InChIKeyPPDQQYYBRPAHJQ-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.71
Rot. Bonds3

About 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20926835) has the molecular formula C20H16FNO2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID20926835
Molecular FormulaC20H16FNO2
Molecular Weight321.35 g/mol
Exact Mass321.12
IUPAC Name3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc(F)c2)c(-c2ccc3c(c2)CCCC3)c1=O
InChIInChI=1S/C20H16FNO2/c21-15-6-3-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-11,22H,1-2,4-5H2
InChIKeyPPDQQYYBRPAHJQ-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (CID 20926835) is 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is O=c1c(Nc2cccc(F)c2)c(-c2ccc3c(c2)CCCC3)c1=O.
What is the InChIKey of 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is PPDQQYYBRPAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2/c21-15-6-3-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-11,22H,1-2,4-5H2.
What are the key properties of 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 321.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20926835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).