tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate

C19H20BrNO4 — CID 87893355

IUPACtert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate
SMILESCO/N=C1/CCc2cc(-c3oc(C(=O)OC(C)(C)C)cc3Br)ccc21
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)25-18(22)16-10-14(20)17(24-16)12-5-7-13-11(9-12)6-8-15(13)21-23-4/h5,7,9-10H,6,8H2,1-4H3/b21-15-
InChIKeyRGXRBFFWMQYXFH-QNGOZBTKSA-N
MW406.28 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate

tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate (PubChem CID 87893355) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate
PubChem CID87893355
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Nametert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate
SMILESCO/N=C1/CCc2cc(-c3oc(C(=O)OC(C)(C)C)cc3Br)ccc21
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)25-18(22)16-10-14(20)17(24-16)12-5-7-13-11(9-12)6-8-15(13)21-23-4/h5,7,9-10H,6,8H2,1-4H3/b21-15-
InChIKeyRGXRBFFWMQYXFH-QNGOZBTKSA-N
XLogP4.96
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate (CID 87893355) is tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate is CO/N=C1/CCc2cc(-c3oc(C(=O)OC(C)(C)C)cc3Br)ccc21.
What is the InChIKey of tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate?
The InChIKey is RGXRBFFWMQYXFH-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-19(2,3)25-18(22)16-10-14(20)17(24-16)12-5-7-13-11(9-12)6-8-15(13)21-23-4/h5,7,9-10H,6,8H2,1-4H3/b21-15-.
What are the key properties of tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate?
tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carboxylate is sourced from PubChem (CID 87893355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).