9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C20H18BrNO3 — CID 3785681

IUPAC9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN(c1cccc(Br)c1)C3
InChIInChI=1S/C20H18BrNO3/c1-2-4-13-9-19(23)25-20-16(13)7-8-18-17(20)11-22(12-24-18)15-6-3-5-14(21)10-15/h3,5-10H,2,4,11-12H2,1H3
InChIKeyINMWMCSMIRAVRJ-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.86
Rot. Bonds3

About 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3785681) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3785681
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN(c1cccc(Br)c1)C3
InChIInChI=1S/C20H18BrNO3/c1-2-4-13-9-19(23)25-20-16(13)7-8-18-17(20)11-22(12-24-18)15-6-3-5-14(21)10-15/h3,5-10H,2,4,11-12H2,1H3
InChIKeyINMWMCSMIRAVRJ-UHFFFAOYSA-N
XLogP4.86
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 944874
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103
9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 41024761
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3751746
6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3848388
4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4894986
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3727217
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2021999
9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3815546
4-(4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzenesulfonamide
CID 4895473

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3785681) is 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(ccc12)OCN(c1cccc(Br)c1)C3.
What is the InChIKey of 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is INMWMCSMIRAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-2-4-13-9-19(23)25-20-16(13)7-8-18-17(20)11-22(12-24-18)15-6-3-5-14(21)10-15/h3,5-10H,2,4,11-12H2,1H3.
What are the key properties of 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 400.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3785681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).