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

C22H23NO3 — CID 4271772

IUPAC3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(C)c2ccc3c(c2oc1=O)CN(CC(C)c1ccccc1)CO3
InChIInChI=1S/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3
InChIKeyQJFPWEKUNYSZTG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.37
Rot. Bonds3

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

3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 4271772) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID4271772
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(C)c2ccc3c(c2oc1=O)CN(CC(C)c1ccccc1)CO3
InChIInChI=1S/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3
InChIKeyQJFPWEKUNYSZTG-UHFFFAOYSA-N
XLogP4.37
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one with MolForge

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Related Compounds

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CID 5493357
2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
Picumast
CID 431850
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 76320834

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 4271772) is 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(C)c2ccc3c(c2oc1=O)CN(CC(C)c1ccccc1)CO3.
What is the InChIKey of 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is QJFPWEKUNYSZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3.
What are the key properties of 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 4271772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).