ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate

C25H26N2O6 — CID 101195071

IUPACethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)c2cc3[nH]c(C(=O)OCC)c(C=O)c3cc2O1
InChIInChI=1S/C25H26N2O6/c1-3-31-23(29)10-17-14-27(13-16-8-6-5-7-9-16)21-12-20-18(11-22(21)33-17)19(15-28)24(26-20)25(30)32-4-2/h5-9,11-12,15,17,26H,3-4,10,13-14H2,1-2H3
InChIKeyHMPZCDVQPNIHGQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.88
Rot. Bonds8

About ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate

ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate (PubChem CID 101195071) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
PubChem CID101195071
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)c2cc3[nH]c(C(=O)OCC)c(C=O)c3cc2O1
InChIInChI=1S/C25H26N2O6/c1-3-31-23(29)10-17-14-27(13-16-8-6-5-7-9-16)21-12-20-18(11-22(21)33-17)19(15-28)24(26-20)25(30)32-4-2/h5-9,11-12,15,17,26H,3-4,10,13-14H2,1-2H3
InChIKeyHMPZCDVQPNIHGQ-UHFFFAOYSA-N
XLogP3.88
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 12964025
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
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2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170
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CID 22593931
ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
CID 5133000
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CID 22407041
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate?
The IUPAC name of ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate (CID 101195071) is ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate is CCOC(=O)CC1CN(Cc2ccccc2)c2cc3[nH]c(C(=O)OCC)c(C=O)c3cc2O1.
What is the InChIKey of ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate?
The InChIKey is HMPZCDVQPNIHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-31-23(29)10-17-14-27(13-16-8-6-5-7-9-16)21-12-20-18(11-22(21)33-17)19(15-28)24(26-20)25(30)32-4-2/h5-9,11-12,15,17,26H,3-4,10,13-14H2,1-2H3.
What are the key properties of ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate?
ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate is sourced from PubChem (CID 101195071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).