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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Bromofuran-2-yl)indan-1-one o-methyloxime
CID 86213594
4-Bromo-5-(1-methoxyimino-indan-5-yl)-furan-2-carbaldehyde
CID 86760759
4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde
CID 87781709
(E)-5-(3-bromofuran-2-yl)-N-methoxy-2,3-dihydroinden-1-imine
CID 87831707
Tert-butyl 4-bromo-5-(1-methoxyimino-2,3-dihydroinden-5-yl)furan-2-carboxylate
CID 87869663
tert-butyl 4-bromo-5-[1-(methoxyamino)-3H-inden-5-yl]furan-2-carboxylate
CID 91331584
4-bromo-5-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde
CID 141604055
[(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate
CID 172974296
Methyl 5-[(fluoren-9-ylideneamino)oxymethyl]furan-2-carboxylate
CID 2695510
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 7716842
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 7716843
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014059

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).