ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate

C21H29NO4 — CID 69262147

IUPACethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CC(C(C)C)Oc2c1cccc2C(C)(C)C
InChIInChI=1S/C21H29NO4/c1-7-25-19(24)12-11-18(23)22-13-17(14(2)3)26-20-15(21(4,5)6)9-8-10-16(20)22/h8-12,14,17H,7,13H2,1-6H3
InChIKeySPKOOSGBCCRAEX-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.85
Rot. Bonds4

About ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate

ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate (PubChem CID 69262147) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate
PubChem CID69262147
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CC(C(C)C)Oc2c1cccc2C(C)(C)C
InChIInChI=1S/C21H29NO4/c1-7-25-19(24)12-11-18(23)22-13-17(14(2)3)26-20-15(21(4,5)6)9-8-10-16(20)22/h8-12,14,17H,7,13H2,1-6H3
InChIKeySPKOOSGBCCRAEX-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate (CID 69262147) is ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N1CC(C(C)C)Oc2c1cccc2C(C)(C)C.
What is the InChIKey of ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate?
The InChIKey is SPKOOSGBCCRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-7-25-19(24)12-11-18(23)22-13-17(14(2)3)26-20-15(21(4,5)6)9-8-10-16(20)22/h8-12,14,17H,7,13H2,1-6H3.
What are the key properties of ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate?
ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate has a molecular weight of 359.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 69262147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).