3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C20H18ClNO3 — CID 4913843

IUPAC3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccccc1Cl)CO3
InChIInChI=1S/C20H18ClNO3/c1-12-7-18(23)25-20-13(2)19-15(8-16(12)20)10-22(11-24-19)9-14-5-3-4-6-17(14)21/h3-8H,9-11H2,1-2H3
InChIKeyZRYIYVTVILEDMJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.42
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 4913843) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID4913843
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccccc1Cl)CO3
InChIInChI=1S/C20H18ClNO3/c1-12-7-18(23)25-20-13(2)19-15(8-16(12)20)10-22(11-24-19)9-14-5-3-4-6-17(14)21/h3-8H,9-11H2,1-2H3
InChIKeyZRYIYVTVILEDMJ-UHFFFAOYSA-N
XLogP4.42
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.42
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

3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913865
3-[(3-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913845
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3692037
6-chloro-4-methyl-9-[(4-methylphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2025195
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
3-(furan-2-ylmethyl)-6-(4-methoxyphenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913878
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4975701
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 4913843) is 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is Cc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccccc1Cl)CO3.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is ZRYIYVTVILEDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-12-7-18(23)25-20-13(2)19-15(8-16(12)20)10-22(11-24-19)9-14-5-3-4-6-17(14)21/h3-8H,9-11H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 355.82 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 4913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).