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

C23H23Cl2NO3 — CID 3692037

IUPAC6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(Cl)c(Cl)c1)CO3
InChIInChI=1S/C23H23Cl2NO3/c1-3-4-5-16-10-21(27)29-23-14(2)22-17(9-18(16)23)12-26(13-28-22)11-15-6-7-19(24)20(25)8-15/h6-10H,3-5,11-13H2,1-2H3
InChIKeyCTBDBVGFLAQIMK-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.10
Rot. Bonds5

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

6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3692037) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID3692037
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(Cl)c(Cl)c1)CO3
InChIInChI=1S/C23H23Cl2NO3/c1-3-4-5-16-10-21(27)29-23-14(2)22-17(9-18(16)23)12-26(13-28-22)11-15-6-7-19(24)20(25)8-15/h6-10H,3-5,11-13H2,1-2H3
InChIKeyCTBDBVGFLAQIMK-UHFFFAOYSA-N
XLogP6.10
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3785507
3-[(3-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913845
3-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913843
6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3773508
4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 23605961
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2020575
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2021999
3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913865
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
CID 23605978

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3692037) is 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccc(Cl)c(Cl)c1)CO3.
What is the InChIKey of 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is CTBDBVGFLAQIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-3-4-5-16-10-21(27)29-23-14(2)22-17(9-18(16)23)12-26(13-28-22)11-15-6-7-19(24)20(25)8-15/h6-10H,3-5,11-13H2,1-2H3.
What are the key properties of 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 432.35 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3692037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).