butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate

C26H28ClNO5 — CID 3823480

IUPACbutyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2COc3c(Cl)cc4c(CCCC)cc(=O)oc4c3C2)cc1
InChIInChI=1S/C26H28ClNO5/c1-3-5-7-18-13-23(29)33-24-20(18)14-22(27)25-21(24)15-28(16-32-25)19-10-8-17(9-11-19)26(30)31-12-6-4-2/h8-11,13-14H,3-7,12,15-16H2,1-2H3
InChIKeyJVIRJHHLKDNHSQ-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.10
Rot. Bonds8

About butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate

butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (PubChem CID 3823480) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
PubChem CID3823480
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Namebutyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2COc3c(Cl)cc4c(CCCC)cc(=O)oc4c3C2)cc1
InChIInChI=1S/C26H28ClNO5/c1-3-5-7-18-13-23(29)33-24-20(18)14-22(27)25-21(24)15-28(16-32-25)19-10-8-17(9-11-19)26(30)31-12-6-4-2/h8-11,13-14H,3-7,12,15-16H2,1-2H3
InChIKeyJVIRJHHLKDNHSQ-UHFFFAOYSA-N
XLogP6.10
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

9-(4-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3719093
9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3815546
9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3761355
6-chloro-9-(4-ethoxyphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3721926
6-chloro-9-(2-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3793446
6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2020575
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 20915636
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3804253
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The IUPAC name of butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (CID 3823480) is butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.
What is the SMILES notation for butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The canonical SMILES for butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is CCCCOC(=O)c1ccc(N2COc3c(Cl)cc4c(CCCC)cc(=O)oc4c3C2)cc1.
What is the InChIKey of butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The InChIKey is JVIRJHHLKDNHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-3-5-7-18-13-23(29)33-24-20(18)14-22(27)25-21(24)15-28(16-32-25)19-10-8-17(9-11-19)26(30)31-12-6-4-2/h8-11,13-14H,3-7,12,15-16H2,1-2H3.
What are the key properties of butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate has a molecular weight of 469.97 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is sourced from PubChem (CID 3823480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).