1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone

C17H16BrClO2 — CID 123952241

IUPAC1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone
SMILESCC1=C(Cl)C(OCC(=O)c2ccc(Br)cc2)=CC=CCC1
InChIInChI=1S/C17H16BrClO2/c1-12-5-3-2-4-6-16(17(12)19)21-11-15(20)13-7-9-14(18)10-8-13/h2,4,6-10H,3,5,11H2,1H3
InChIKeyXDCIIIFCYPDQOV-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.40
Rot. Bonds4

About 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone

1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone (PubChem CID 123952241) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone
PubChem CID123952241
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone
SMILESCC1=C(Cl)C(OCC(=O)c2ccc(Br)cc2)=CC=CCC1
InChIInChI=1S/C17H16BrClO2/c1-12-5-3-2-4-6-16(17(12)19)21-11-15(20)13-7-9-14(18)10-8-13/h2,4,6-10H,3,5,11H2,1H3
InChIKeyXDCIIIFCYPDQOV-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone (CID 123952241) is 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone is CC1=C(Cl)C(OCC(=O)c2ccc(Br)cc2)=CC=CCC1.
What is the InChIKey of 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone?
The InChIKey is XDCIIIFCYPDQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-12-5-3-2-4-6-16(17(12)19)21-11-15(20)13-7-9-14(18)10-8-13/h2,4,6-10H,3,5,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone?
1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone has a molecular weight of 367.67 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone is sourced from PubChem (CID 123952241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).