1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one

C21H20Br2O4 — CID 78112026

IUPAC1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one
SMILESCOc1cc(C2C(Br)(Br)C23CCc2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C21H20Br2O4/c1-25-15-10-13(11-16(26-2)17(15)27-3)18-20(21(18,22)23)9-8-12-6-4-5-7-14(12)19(20)24/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyLYMWXUIHCPGQAN-UHFFFAOYSA-N
MW496.20 g/mol
LogP5.11
Rot. Bonds4

About 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one

1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one (PubChem CID 78112026) has the molecular formula C21H20Br2O4 and a molecular weight of 496.20 g/mol. Its IUPAC name is 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one.

Molecular Properties

Compound Name1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one
PubChem CID78112026
Molecular FormulaC21H20Br2O4
Molecular Weight496.20 g/mol
Exact Mass493.97
IUPAC Name1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one
SMILESCOc1cc(C2C(Br)(Br)C23CCc2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C21H20Br2O4/c1-25-15-10-13(11-16(26-2)17(15)27-3)18-20(21(18,22)23)9-8-12-6-4-5-7-14(12)19(20)24/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyLYMWXUIHCPGQAN-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.20
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,2'S)-2'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473546
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314
(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 102288826
2-(3,4-dimethoxyphenyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 101455573
(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
CID 177473444
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 123578924
4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 162664415
1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 141066118

Frequently Asked Questions

What is the IUPAC name of 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one?
The IUPAC name of 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one (CID 78112026) is 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one.
What is the SMILES notation for 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one?
The canonical SMILES for 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one is COc1cc(C2C(Br)(Br)C23CCc2ccccc2C3=O)cc(OC)c1OC.
What is the InChIKey of 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one?
The InChIKey is LYMWXUIHCPGQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2O4/c1-25-15-10-13(11-16(26-2)17(15)27-3)18-20(21(18,22)23)9-8-12-6-4-5-7-14(12)19(20)24/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one?
1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one has a molecular weight of 496.20 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one is sourced from PubChem (CID 78112026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).