3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal

C18H17BrClNO4 — CID 167081408

IUPAC3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal
SMILESCCCc1cc(Cl)ccc1C(C=O)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17BrClNO4/c1-2-3-12-8-15(20)5-6-16(12)13(10-22)11-25-18-7-4-14(19)9-17(18)21(23)24/h4-10,13H,2-3,11H2,1H3
InChIKeyJHJCYHAOUDJLQN-UHFFFAOYSA-N
MW426.69 g/mol
LogP5.32
Rot. Bonds8

About 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal

3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal (PubChem CID 167081408) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal
PubChem CID167081408
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Name3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal
SMILESCCCc1cc(Cl)ccc1C(C=O)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17BrClNO4/c1-2-3-12-8-15(20)5-6-16(12)13(10-22)11-25-18-7-4-14(19)9-17(18)21(23)24/h4-10,13H,2-3,11H2,1H3
InChIKeyJHJCYHAOUDJLQN-UHFFFAOYSA-N
XLogP5.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-nitrophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 65429816
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal (CID 167081408) is 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal is CCCc1cc(Cl)ccc1C(C=O)COc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal?
The InChIKey is JHJCYHAOUDJLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-2-3-12-8-15(20)5-6-16(12)13(10-22)11-25-18-7-4-14(19)9-17(18)21(23)24/h4-10,13H,2-3,11H2,1H3.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal?
3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal has a molecular weight of 426.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-2-(4-chloro-2-propylphenyl)propanal is sourced from PubChem (CID 167081408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).