[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate

C19H19BrO4 — CID 78255167

IUPAC[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)C1CC1
InChIInChI=1S/C19H19BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-6,10,12,14-15,17H,1-2,7-9H2
InChIKeyNNVMABYJWPFODT-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.88
Rot. Bonds3

About [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate

[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate (PubChem CID 78255167) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
PubChem CID78255167
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)C1CC1
InChIInChI=1S/C19H19BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-6,10,12,14-15,17H,1-2,7-9H2
InChIKeyNNVMABYJWPFODT-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate
CID 72697536
[6-Ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 74157460
3-(4-Bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78224310
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-(2-Bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401649
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate
CID 78204786
3-(4-Bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205888
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
CID 78206127
(8-Methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
CID 78206128
3-(4-Bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209354
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate
CID 78209709

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate (CID 78255167) is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate is O=C(OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)C1CC1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The InChIKey is NNVMABYJWPFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-6,10,12,14-15,17H,1-2,7-9H2.
What are the key properties of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate has a molecular weight of 391.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 78255167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).