ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate

C22H31NO6 — CID 132838993

IUPACethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)C(CC)(CC)C1(C(=O)OCC)C(=O)Oc2ccccc2N1C(C)C
InChIInChI=1S/C22H31NO6/c1-7-21(8-2,18(24)27-9-3)22(19(25)28-10-4)20(26)29-17-14-12-11-13-16(17)23(22)15(5)6/h11-15H,7-10H2,1-6H3
InChIKeyIHNKMCLGTGCXHM-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.49
Rot. Bonds8

About ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate

ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate (PubChem CID 132838993) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate
PubChem CID132838993
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Nameethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)C(CC)(CC)C1(C(=O)OCC)C(=O)Oc2ccccc2N1C(C)C
InChIInChI=1S/C22H31NO6/c1-7-21(8-2,18(24)27-9-3)22(19(25)28-10-4)20(26)29-17-14-12-11-13-16(17)23(22)15(5)6/h11-15H,7-10H2,1-6H3
InChIKeyIHNKMCLGTGCXHM-UHFFFAOYSA-N
XLogP3.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate?
The IUPAC name of ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate (CID 132838993) is ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate is CCOC(=O)C(CC)(CC)C1(C(=O)OCC)C(=O)Oc2ccccc2N1C(C)C.
What is the InChIKey of ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate?
The InChIKey is IHNKMCLGTGCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-7-21(8-2,18(24)27-9-3)22(19(25)28-10-4)20(26)29-17-14-12-11-13-16(17)23(22)15(5)6/h11-15H,7-10H2,1-6H3.
What are the key properties of ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate?
ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxycarbonylpentan-3-yl)-2-oxo-4-propan-2-yl-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 132838993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).