12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one

C23H23ClNO4+ — CID 2040775

IUPAC12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
SMILESCOc1cccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)c1
InChIInChI=1S/C23H22ClNO4/c1-27-15-6-4-5-14(9-15)11-25-12-19-21-18(10-20(24)22(19)28-13-25)16-7-2-3-8-17(16)23(26)29-21/h4-6,9-10H,2-3,7-8,11-13H2,1H3/p+1
InChIKeyVFWGXNRSNVWTEL-UHFFFAOYSA-O
MW412.89 g/mol
LogP3.27
Rot. Bonds3

About 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one

12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one (PubChem CID 2040775) has the molecular formula C23H23ClNO4+ and a molecular weight of 412.89 g/mol. Its IUPAC name is 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one.

Molecular Properties

Compound Name12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
PubChem CID2040775
Molecular FormulaC23H23ClNO4+
Molecular Weight412.89 g/mol
Exact Mass412.13
IUPAC Name12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
SMILESCOc1cccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)c1
InChIInChI=1S/C23H22ClNO4/c1-27-15-6-4-5-14(9-15)11-25-12-19-21-18(10-20(24)22(19)28-13-25)16-7-2-3-8-17(16)23(26)29-21/h4-6,9-10H,2-3,7-8,11-13H2,1H3/p+1
InChIKeyVFWGXNRSNVWTEL-UHFFFAOYSA-O
XLogP3.27
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2013226
methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
CID 7274530
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
2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7643809
8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4973221
8-chloro-4-(2,3-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 3846808
6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7730460
4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 23605961
6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7680558
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
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 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one?
The IUPAC name of 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one (CID 2040775) is 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one.
What is the SMILES notation for 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one?
The canonical SMILES for 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one is COc1cccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)c1.
What is the InChIKey of 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one?
The InChIKey is VFWGXNRSNVWTEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClNO4/c1-27-15-6-4-5-14(9-15)11-25-12-19-21-18(10-20(24)22(19)28-13-25)16-7-2-3-8-17(16)23(26)29-21/h4-6,9-10H,2-3,7-8,11-13H2,1H3/p+1.
What are the key properties of 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one?
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one has a molecular weight of 412.89 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one is sourced from PubChem (CID 2040775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).