[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene

C22H25BrO2 — CID 89328190

IUPAC[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene
SMILESCO[C@@H]1C=CC(C(OCCBr)(C2=CC=CCC2)c2ccccc2)=CC1
InChIInChI=1S/C22H25BrO2/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-6,8-10,12-14,21H,7,11,15-17H2,1H3/t21-,22?/m1/s1
InChIKeyGTJUFCUZCJVXRI-ZMFCMNQTSA-N
MW401.34 g/mol
LogP5.47
Rot. Bonds7

About [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene

[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene (PubChem CID 89328190) has the molecular formula C22H25BrO2 and a molecular weight of 401.34 g/mol. Its IUPAC name is [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene.

Molecular Properties

Compound Name[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene
PubChem CID89328190
Molecular FormulaC22H25BrO2
Molecular Weight401.34 g/mol
Exact Mass400.10
IUPAC Name[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene
SMILESCO[C@@H]1C=CC(C(OCCBr)(C2=CC=CCC2)c2ccccc2)=CC1
InChIInChI=1S/C22H25BrO2/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-6,8-10,12-14,21H,7,11,15-17H2,1H3/t21-,22?/m1/s1
InChIKeyGTJUFCUZCJVXRI-ZMFCMNQTSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene?
The IUPAC name of [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene (CID 89328190) is [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene.
What is the SMILES notation for [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene?
The canonical SMILES for [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene is CO[C@@H]1C=CC(C(OCCBr)(C2=CC=CCC2)c2ccccc2)=CC1.
What is the InChIKey of [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene?
The InChIKey is GTJUFCUZCJVXRI-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H25BrO2/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-6,8-10,12-14,21H,7,11,15-17H2,1H3/t21-,22?/m1/s1.
What are the key properties of [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene?
[2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene has a molecular weight of 401.34 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromoethoxy-cyclohexa-1,3-dien-1-yl-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl]benzene is sourced from PubChem (CID 89328190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).