9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C20H20NO4+ — CID 7679882

IUPAC9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc3c(c2o1)C[NH+](CCCO)CO3
InChIInChI=1S/C20H19NO4/c22-10-4-9-21-12-17-18(24-13-21)8-7-15-16(11-19(23)25-20(15)17)14-5-2-1-3-6-14/h1-3,5-8,11,22H,4,9-10,12-13H2/p+1
InChIKeyPQYHPZXWYQGHEZ-UHFFFAOYSA-O
MW338.38 g/mol
LogP1.58
Rot. Bonds4

About 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7679882) has the molecular formula C20H20NO4+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7679882
Molecular FormulaC20H20NO4+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc3c(c2o1)C[NH+](CCCO)CO3
InChIInChI=1S/C20H19NO4/c22-10-4-9-21-12-17-18(24-13-21)8-7-15-16(11-19(23)25-20(15)17)14-5-2-1-3-6-14/h1-3,5-8,11,22H,4,9-10,12-13H2/p+1
InChIKeyPQYHPZXWYQGHEZ-UHFFFAOYSA-O
XLogP1.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one with MolForge

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Related Compounds

9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7707495
6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7645821
20-phenyl-2,5,8,11,14,17-hexaoxatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one
CID 15667963
4-phenyl-8H-pyrano[2,3-h]chromen-2-one
CID 122184918
propan-2-yl (2R)-2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate
CID 2295121
propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate
CID 2921074
9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915639
9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7559938
9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 22426269
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
16-(furan-2-ylmethyl)-12,18-dioxa-16-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
CID 3447340
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 7679882) is 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C[NH+](CCCO)CO3.
What is the InChIKey of 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is PQYHPZXWYQGHEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO4/c22-10-4-9-21-12-17-18(24-13-21)8-7-15-16(11-19(23)25-20(15)17)14-5-2-1-3-6-14/h1-3,5-8,11,22H,4,9-10,12-13H2/p+1.
What are the key properties of 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 338.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7679882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).