4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde

C17H16BrClO4 — CID 2283415

IUPAC4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClO4/c1-21-17-9-12(11-20)3-5-16(17)23-8-2-7-22-15-6-4-13(18)10-14(15)19/h3-6,9-11H,2,7-8H2,1H3
InChIKeyLBCGCCIPBMDEKF-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.77
Rot. Bonds8

About 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde

4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde (PubChem CID 2283415) has the molecular formula C17H16BrClO4 and a molecular weight of 399.67 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
PubChem CID2283415
Molecular FormulaC17H16BrClO4
Molecular Weight399.67 g/mol
Exact Mass397.99
IUPAC Name4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClO4/c1-21-17-9-12(11-20)3-5-16(17)23-8-2-7-22-15-6-4-13(18)10-14(15)19/h3-6,9-11H,2,7-8H2,1H3
InChIKeyLBCGCCIPBMDEKF-UHFFFAOYSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloro-5-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2292017
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-[2-(2,5-dichlorophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2899329
4-[2-(4-bromophenoxy)ethoxy]-3-chlorobenzaldehyde
CID 63529195
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde (CID 2283415) is 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde?
The InChIKey is LBCGCCIPBMDEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO4/c1-21-17-9-12(11-20)3-5-16(17)23-8-2-7-22-15-6-4-13(18)10-14(15)19/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde?
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde has a molecular weight of 399.67 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2283415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).