2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide

C15H16BrNO4 — CID 118336542

IUPAC2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide
SMILESCCCCOc1cc(-c2nc(C(=O)Br)co2)ccc1OC
InChIInChI=1S/C15H16BrNO4/c1-3-4-7-20-13-8-10(5-6-12(13)19-2)15-17-11(9-21-15)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyLNKFBYZQZAYVNA-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.06
Rot. Bonds7

About 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide

2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide (PubChem CID 118336542) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide.

Molecular Properties

Compound Name2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide
PubChem CID118336542
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide
SMILESCCCCOc1cc(-c2nc(C(=O)Br)co2)ccc1OC
InChIInChI=1S/C15H16BrNO4/c1-3-4-7-20-13-8-10(5-6-12(13)19-2)15-17-11(9-21-15)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyLNKFBYZQZAYVNA-UHFFFAOYSA-N
XLogP4.06
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-butoxy-3-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylate
CID 118336683
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate
CID 67963632
2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
CID 67963629
4-butoxy-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655666
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
4-butoxy-3-methoxybenzamide
CID 47102628
4-methoxy-3-pentoxybenzamide
CID 82041442
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methanamine
CID 68981656
5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 144949424

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide?
The IUPAC name of 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide (CID 118336542) is 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide.
What is the SMILES notation for 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide?
The canonical SMILES for 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide is CCCCOc1cc(-c2nc(C(=O)Br)co2)ccc1OC.
What is the InChIKey of 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide?
The InChIKey is LNKFBYZQZAYVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-4-7-20-13-8-10(5-6-12(13)19-2)15-17-11(9-21-15)14(16)18/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide?
2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide has a molecular weight of 354.20 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide is sourced from PubChem (CID 118336542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).