3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C26H20Cl3NO3 — CID 5112869

IUPAC3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(Cl)cc1Cl)C3
InChIInChI=1S/C26H20Cl3NO3/c1-15-19-11-23(29)25-21(13-30(14-32-25)12-17-7-8-18(27)10-22(17)28)24(19)33-26(31)20(15)9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3
InChIKeyMDDGRCUIJPZFAW-UHFFFAOYSA-N
MW500.81 g/mol
LogP7.00
Rot. Bonds4

About 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 5112869) has the molecular formula C26H20Cl3NO3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID5112869
Molecular FormulaC26H20Cl3NO3
Molecular Weight500.81 g/mol
Exact Mass499.05
IUPAC Name3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(Cl)cc1Cl)C3
InChIInChI=1S/C26H20Cl3NO3/c1-15-19-11-23(29)25-21(13-30(14-32-25)12-17-7-8-18(27)10-22(17)28)24(19)33-26(31)20(15)9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3
InChIKeyMDDGRCUIJPZFAW-UHFFFAOYSA-N
XLogP7.00
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 5112869) is 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(Cl)cc1Cl)C3.
What is the InChIKey of 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is MDDGRCUIJPZFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3NO3/c1-15-19-11-23(29)25-21(13-30(14-32-25)12-17-7-8-18(27)10-22(17)28)24(19)33-26(31)20(15)9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3.
What are the key properties of 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 500.81 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 5112869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).