4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal

C19H22BrNO3 — CID 134339170

IUPAC4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal
SMILESCN(C)C1(OCC(C=O)CCc2ccc(Br)cc2)C=CC(=O)C=C1
InChIInChI=1S/C19H22BrNO3/c1-21(2)19(11-9-18(23)10-12-19)24-14-16(13-22)4-3-15-5-7-17(20)8-6-15/h5-13,16H,3-4,14H2,1-2H3
InChIKeyZWBWPJQYTZXGGW-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.17
Rot. Bonds8

About 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal

4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal (PubChem CID 134339170) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal
PubChem CID134339170
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal
SMILESCN(C)C1(OCC(C=O)CCc2ccc(Br)cc2)C=CC(=O)C=C1
InChIInChI=1S/C19H22BrNO3/c1-21(2)19(11-9-18(23)10-12-19)24-14-16(13-22)4-3-15-5-7-17(20)8-6-15/h5-13,16H,3-4,14H2,1-2H3
InChIKeyZWBWPJQYTZXGGW-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal?
The IUPAC name of 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal (CID 134339170) is 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal?
The canonical SMILES for 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal is CN(C)C1(OCC(C=O)CCc2ccc(Br)cc2)C=CC(=O)C=C1.
What is the InChIKey of 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal?
The InChIKey is ZWBWPJQYTZXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-21(2)19(11-9-18(23)10-12-19)24-14-16(13-22)4-3-15-5-7-17(20)8-6-15/h5-13,16H,3-4,14H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal?
4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal has a molecular weight of 392.29 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal is sourced from PubChem (CID 134339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).