3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one

C22H15NO2 — CID 751766

IUPAC3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one
SMILESO=C1C(=Cc2ccco2)CCc2c1cnc1ccc3ccccc3c21
InChIInChI=1S/C22H15NO2/c24-22-15(12-16-5-3-11-25-16)7-9-18-19(22)13-23-20-10-8-14-4-1-2-6-17(14)21(18)20/h1-6,8,10-13H,7,9H2
InChIKeyYYPAFIZEPZIODQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP5.19
Rot. Bonds1

About 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one

3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one (PubChem CID 751766) has the molecular formula C22H15NO2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one
PubChem CID751766
Molecular FormulaC22H15NO2
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one
SMILESO=C1C(=Cc2ccco2)CCc2c1cnc1ccc3ccccc3c21
InChIInChI=1S/C22H15NO2/c24-22-15(12-16-5-3-11-25-16)7-9-18-19(22)13-23-20-10-8-14-4-1-2-6-17(14)21(18)20/h1-6,8,10-13H,7,9H2
InChIKeyYYPAFIZEPZIODQ-UHFFFAOYSA-N
XLogP5.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(furan-2-ylmethylidene)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 95568888
(2Z)-2-(furan-2-ylmethylidene)cyclooctan-1-one
CID 177443971
2-(furan-2-ylmethylidene)-7-methoxy-3,4-dihydronaphthalen-1-one
CID 67619456
(5Z)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-ylmethylidene)cyclopentan-1-one
CID 821633
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
(3E)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 97433279
(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
CID 6938019
[2-(N-methylanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3459109
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55405298
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575528
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5121421
2-phenoxyethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5010246

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one (CID 751766) is 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one is O=C1C(=Cc2ccco2)CCc2c1cnc1ccc3ccccc3c21.
What is the InChIKey of 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one?
The InChIKey is YYPAFIZEPZIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2/c24-22-15(12-16-5-3-11-25-16)7-9-18-19(22)13-23-20-10-8-14-4-1-2-6-17(14)21(18)20/h1-6,8,10-13H,7,9H2.
What are the key properties of 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one?
3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one has a molecular weight of 325.37 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylidene)-1,2-dihydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 751766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).