[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate

C42H48N2O8 — CID 139648449

IUPAC[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2nc(-c3ccc(-c4nc5ccc(OC(=O)CCCCCCCCC)cc5c(=O)o4)cc3)oc(=O)c2c1
InChIInChI=1S/C42H48N2O8/c1-3-5-7-9-11-13-15-17-37(45)49-31-23-25-35-33(27-31)41(47)51-39(43-35)29-19-21-30(22-20-29)40-44-36-26-24-32(28-34(36)42(48)52-40)50-38(46)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyZPEYGJYRXNANBN-UHFFFAOYSA-N
MW708.85 g/mol
LogP10.12
Rot. Bonds20

About [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate

[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate (PubChem CID 139648449) has the molecular formula C42H48N2O8 and a molecular weight of 708.85 g/mol. Its IUPAC name is [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate.

Molecular Properties

Compound Name[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
PubChem CID139648449
Molecular FormulaC42H48N2O8
Molecular Weight708.85 g/mol
Exact Mass708.34
IUPAC Name[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2nc(-c3ccc(-c4nc5ccc(OC(=O)CCCCCCCCC)cc5c(=O)o4)cc3)oc(=O)c2c1
InChIInChI=1S/C42H48N2O8/c1-3-5-7-9-11-13-15-17-37(45)49-31-23-25-35-33(27-31)41(47)51-39(43-35)29-19-21-30(22-20-29)40-44-36-26-24-32(28-34(36)42(48)52-40)50-38(46)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyZPEYGJYRXNANBN-UHFFFAOYSA-N
XLogP10.12
TPSA138.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
CID 139648468
(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
CID 139648422
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
CID 2228792
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
CID 139648412
(2-oxochromen-7-yl) heptanoate
CID 87647336
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 742622

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate?
The IUPAC name of [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate (CID 139648449) is [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate.
What is the SMILES notation for [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate?
The canonical SMILES for [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate is CCCCCCCCCC(=O)Oc1ccc2nc(-c3ccc(-c4nc5ccc(OC(=O)CCCCCCCCC)cc5c(=O)o4)cc3)oc(=O)c2c1.
What is the InChIKey of [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate?
The InChIKey is ZPEYGJYRXNANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O8/c1-3-5-7-9-11-13-15-17-37(45)49-31-23-25-35-33(27-31)41(47)51-39(43-35)29-19-21-30(22-20-29)40-44-36-26-24-32(28-34(36)42(48)52-40)50-38(46)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3.
What are the key properties of [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate?
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate has a molecular weight of 708.85 g/mol, XLogP of 10.12, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate is sourced from PubChem (CID 139648449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).