7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C17H18Br2O3 — CID 73401649

IUPAC7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCBr)CCC12
InChIInChI=1S/C17H18Br2O3/c18-7-8-21-13-5-6-14-16(9-13)22-10-15(17(14)20)11-1-3-12(19)4-2-11/h1-4,10,13-14,16H,5-9H2
InChIKeyUZOAJWOQJNHQDU-UHFFFAOYSA-N
MW430.14 g/mol
LogP4.34
Rot. Bonds4

About 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401649) has the molecular formula C17H18Br2O3 and a molecular weight of 430.14 g/mol. Its IUPAC name is 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401649
Molecular FormulaC17H18Br2O3
Molecular Weight430.14 g/mol
Exact Mass427.96
IUPAC Name7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCBr)CCC12
InChIInChI=1S/C17H18Br2O3/c18-7-8-21-13-5-6-14-16(9-13)22-10-15(17(14)20)11-1-3-12(19)4-2-11/h1-4,10,13-14,16H,5-9H2
InChIKeyUZOAJWOQJNHQDU-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
3-(4-Bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78224310
3-(4-Bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256760
3-(4-Bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73258550
3-(4-Bromophenyl)-7-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401435
7-(2-Bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401456
7-Methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 76845683
3-Phenyl-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 77519414
7-Ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78203396
7-Ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78204785
3-(4-Bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205888
6-Ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78208169

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401649) is 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Br)cc2)=COC2CC(OCCBr)CCC12.
What is the InChIKey of 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is UZOAJWOQJNHQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O3/c18-7-8-21-13-5-6-14-16(9-13)22-10-15(17(14)20)11-1-3-12(19)4-2-11/h1-4,10,13-14,16H,5-9H2.
What are the key properties of 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 430.14 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).