4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde

C15H15BrO3 — CID 170440966

IUPAC4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1C=CC(Br)=CC1C
InChIInChI=1S/C15H15BrO3/c1-10-7-12(16)4-6-13(10)19-14-5-3-11(9-17)8-15(14)18-2/h3-10,13H,1-2H3
InChIKeyUPOTVULILYAFFO-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde

4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde (PubChem CID 170440966) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde
PubChem CID170440966
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1C=CC(Br)=CC1C
InChIInChI=1S/C15H15BrO3/c1-10-7-12(16)4-6-13(10)19-14-5-3-11(9-17)8-15(14)18-2/h3-10,13H,1-2H3
InChIKeyUPOTVULILYAFFO-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde (CID 170440966) is 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC1C=CC(Br)=CC1C.
What is the InChIKey of 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde?
The InChIKey is UPOTVULILYAFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-10-7-12(16)4-6-13(10)19-14-5-3-11(9-17)8-15(14)18-2/h3-10,13H,1-2H3.
What are the key properties of 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde?
4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde has a molecular weight of 323.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 170440966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).