ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate

C20H22BrNO4 — CID 59898616

IUPACethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Oc1cc(Br)ccc1C(=O)C2CCC#N
InChIInChI=1S/C20H22BrNO4/c1-2-25-19(24)13-7-9-20(10-8-13)16(4-3-11-22)18(23)15-6-5-14(21)12-17(15)26-20/h5-6,12-13,16H,2-4,7-10H2,1H3
InChIKeyIQRGJZDGXUILGN-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.44
Rot. Bonds4

About ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate

ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate (PubChem CID 59898616) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
PubChem CID59898616
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Nameethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Oc1cc(Br)ccc1C(=O)C2CCC#N
InChIInChI=1S/C20H22BrNO4/c1-2-25-19(24)13-7-9-20(10-8-13)16(4-3-11-22)18(23)15-6-5-14(21)12-17(15)26-20/h5-6,12-13,16H,2-4,7-10H2,1H3
InChIKeyIQRGJZDGXUILGN-UHFFFAOYSA-N
XLogP4.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-7-phenylspiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
CID 59898622
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 82239917
ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 3323019
ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate
CID 142122616
ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
CID 69113284
ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
CID 92592951
ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 77394129
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270
7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673264
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 140860812

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate (CID 59898616) is ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate is CCOC(=O)C1CCC2(CC1)Oc1cc(Br)ccc1C(=O)C2CCC#N.
What is the InChIKey of ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate?
The InChIKey is IQRGJZDGXUILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-2-25-19(24)13-7-9-20(10-8-13)16(4-3-11-22)18(23)15-6-5-14(21)12-17(15)26-20/h5-6,12-13,16H,2-4,7-10H2,1H3.
What are the key properties of ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate?
ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate has a molecular weight of 420.30 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 59898616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).