2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H29ClN2O4 — CID 46372777

IUPAC2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C26H29ClN2O4/c1-26(2,3)18-8-11-22-21(14-18)29(16-24(30)28-15-20-5-4-12-32-20)25(31)23(33-22)13-17-6-9-19(27)10-7-17/h6-11,13-14,20H,4-5,12,15-16H2,1-3H3,(H,28,30)/b23-13+
InChIKeyTVZFBRRXISDDKG-YDZHTSKRSA-N
MW468.98 g/mol
LogP4.70
Rot. Bonds5

About 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46372777) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46372777
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C26H29ClN2O4/c1-26(2,3)18-8-11-22-21(14-18)29(16-24(30)28-15-20-5-4-12-32-20)25(31)23(33-22)13-17-6-9-19(27)10-7-17/h6-11,13-14,20H,4-5,12,15-16H2,1-3H3,(H,28,30)/b23-13+
InChIKeyTVZFBRRXISDDKG-YDZHTSKRSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 46372778
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126223659
1-[2-(4-chlorophenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)urea
CID 113216252
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
2-[(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216201
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555
N-[[(2S)-oxolan-2-yl]methyl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 9379865

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 46372777) is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)/C(=C\c1ccc(Cl)cc1)O2.
What is the InChIKey of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is TVZFBRRXISDDKG-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-26(2,3)18-8-11-22-21(14-18)29(16-24(30)28-15-20-5-4-12-32-20)25(31)23(33-22)13-17-6-9-19(27)10-7-17/h6-11,13-14,20H,4-5,12,15-16H2,1-3H3,(H,28,30)/b23-13+.
What are the key properties of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 468.98 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46372777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).