6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one

C22H21BrO4 — CID 138374025

IUPAC6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
SMILESCOc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1
InChIInChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyNCEYVXAAHGSQEV-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.29
Rot. Bonds4

About 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one

6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one (PubChem CID 138374025) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
PubChem CID138374025
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Name6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
SMILESCOc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1
InChIInChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyNCEYVXAAHGSQEV-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
CID 102279135
2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone
CID 140922749
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
2-[[1-(dimethylamino)cyclohexyl]methylamino]-1-(4-methoxyphenyl)ethanone
CID 110825746

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The IUPAC name of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one (CID 138374025) is 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The canonical SMILES for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one is COc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1.
What is the InChIKey of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The InChIKey is NCEYVXAAHGSQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3.
What are the key properties of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one has a molecular weight of 429.31 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 138374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).