3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one

C21H24BrNO2 — CID 88985262

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one
SMILESC=C(C)CC1(C2=CCCC=C2)CN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H24BrNO2/c1-15(2)13-21(18-7-5-4-6-8-18)14-23(20(24)25-21)16(3)17-9-11-19(22)12-10-17/h5,7-12,16H,1,4,6,13-14H2,2-3H3/t16-,21?/m0/s1
InChIKeyDZORHKIFZLWKRR-BJQOMGFOSA-N
MW402.33 g/mol
LogP5.94
Rot. Bonds5

About 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one (PubChem CID 88985262) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one
PubChem CID88985262
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one
SMILESC=C(C)CC1(C2=CCCC=C2)CN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H24BrNO2/c1-15(2)13-21(18-7-5-4-6-8-18)14-23(20(24)25-21)16(3)17-9-11-19(22)12-10-17/h5,7-12,16H,1,4,6,13-14H2,2-3H3/t16-,21?/m0/s1
InChIKeyDZORHKIFZLWKRR-BJQOMGFOSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one (CID 88985262) is 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one is C=C(C)CC1(C2=CCCC=C2)CN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one?
The InChIKey is DZORHKIFZLWKRR-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-15(2)13-21(18-7-5-4-6-8-18)14-23(20(24)25-21)16(3)17-9-11-19(22)12-10-17/h5,7-12,16H,1,4,6,13-14H2,2-3H3/t16-,21?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one has a molecular weight of 402.33 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-5-cyclohexa-1,5-dien-1-yl-5-(2-methylprop-2-enyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 88985262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).