3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C24H21ClNO4+ — CID 2010974

IUPAC3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OC[NH+](Cc1ccco1)C3
InChIInChI=1S/C24H20ClNO4/c1-15-18-11-21(25)23-20(13-26(14-29-23)12-17-8-5-9-28-17)22(18)30-24(27)19(15)10-16-6-3-2-4-7-16/h2-9,11H,10,12-14H2,1H3/p+1
InChIKeyUCJURLPRAUDZNH-UHFFFAOYSA-O
MW422.89 g/mol
LogP3.87
Rot. Bonds4

About 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 2010974) has the molecular formula C24H21ClNO4+ and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID2010974
Molecular FormulaC24H21ClNO4+
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OC[NH+](Cc1ccco1)C3
InChIInChI=1S/C24H20ClNO4/c1-15-18-11-21(25)23-20(13-26(14-29-23)12-17-8-5-9-28-17)22(18)30-24(27)19(15)10-16-6-3-2-4-7-16/h2-9,11H,10,12-14H2,1H3/p+1
InChIKeyUCJURLPRAUDZNH-UHFFFAOYSA-O
XLogP3.87
TPSA57.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-4-ethyl-9-(furan-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7274471
6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7641662
6-chloro-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3418220
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3611775
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 5112869
3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2011501

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 2010974) is 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OC[NH+](Cc1ccco1)C3.
What is the InChIKey of 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is UCJURLPRAUDZNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClNO4/c1-15-18-11-21(25)23-20(13-26(14-29-23)12-17-8-5-9-28-17)22(18)30-24(27)19(15)10-16-6-3-2-4-7-16/h2-9,11H,10,12-14H2,1H3/p+1.
What are the key properties of 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 422.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 2010974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).