[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate

C34H32N2O8 — CID 139648468

IUPAC[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
SMILESCCCCCC(=O)Oc1ccc2c(=O)oc(-c3ccc(-c4nc5cc(OC(=O)CCCCC)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C34H32N2O8/c1-3-5-7-9-29(37)41-23-15-17-25-27(19-23)35-31(43-33(25)39)21-11-13-22(14-12-21)32-36-28-20-24(16-18-26(28)34(40)44-32)42-30(38)10-8-6-4-2/h11-20H,3-10H2,1-2H3
InChIKeyMCMIQLOXESDYET-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.99
Rot. Bonds12

About [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate

[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate (PubChem CID 139648468) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate.

Molecular Properties

Compound Name[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
PubChem CID139648468
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
SMILESCCCCCC(=O)Oc1ccc2c(=O)oc(-c3ccc(-c4nc5cc(OC(=O)CCCCC)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C34H32N2O8/c1-3-5-7-9-29(37)41-23-15-17-25-27(19-23)35-31(43-33(25)39)21-11-13-22(14-12-21)32-36-28-20-24(16-18-26(28)34(40)44-32)42-30(38)10-8-6-4-2/h11-20H,3-10H2,1-2H3
InChIKeyMCMIQLOXESDYET-UHFFFAOYSA-N
XLogP6.99
TPSA138.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.99
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-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
CID 139648412
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
CID 139648422
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(2-oxochromen-7-yl) heptanoate
CID 87647336
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
CID 2228792
(3,4-dimethylphenyl) octanoate
CID 91711444

Frequently Asked Questions

What is the IUPAC name of [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate?
The IUPAC name of [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate (CID 139648468) is [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate.
What is the SMILES notation for [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate?
The canonical SMILES for [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate is CCCCCC(=O)Oc1ccc2c(=O)oc(-c3ccc(-c4nc5cc(OC(=O)CCCCC)ccc5c(=O)o4)cc3)nc2c1.
What is the InChIKey of [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate?
The InChIKey is MCMIQLOXESDYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8/c1-3-5-7-9-29(37)41-23-15-17-25-27(19-23)35-31(43-33(25)39)21-11-13-22(14-12-21)32-36-28-20-24(16-18-26(28)34(40)44-32)42-30(38)10-8-6-4-2/h11-20H,3-10H2,1-2H3.
What are the key properties of [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate?
[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate has a molecular weight of 596.64 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate is sourced from PubChem (CID 139648468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).