1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene

C21H27BrO2 — CID 177034574

IUPAC1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene
SMILESC=CC(C)=O.CCCc1cccc(OC)c1.Cc1ccc(Br)cc1
InChIInChI=1S/C10H14O.C7H7Br.C4H6O/c1-3-5-9-6-4-7-10(8-9)11-2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h4,6-8H,3,5H2,1-2H3;2-5H,1H3;3H,1H2,2H3
InChIKeyUEJHJLJFMQHSLA-UHFFFAOYSA-N
MW391.35 g/mol
LogP6.17
Rot. Bonds4

About 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene

1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene (PubChem CID 177034574) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene
PubChem CID177034574
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene
SMILESC=CC(C)=O.CCCc1cccc(OC)c1.Cc1ccc(Br)cc1
InChIInChI=1S/C10H14O.C7H7Br.C4H6O/c1-3-5-9-6-4-7-10(8-9)11-2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h4,6-8H,3,5H2,1-2H3;2-5H,1H3;3H,1H2,2H3
InChIKeyUEJHJLJFMQHSLA-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-propylbenzene
CID 14270128
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 55090408
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
(3-propylphenyl) acetate
CID 44589271
1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene
CID 177034735
4-bromo-N'-[2-(3-methoxyphenyl)acetyl]benzohydrazide
CID 26912197
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 17400822
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
1-(4-bromo-2-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 61078247

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene?
The IUPAC name of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene (CID 177034574) is 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene.
What is the SMILES notation for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene?
The canonical SMILES for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene is C=CC(C)=O.CCCc1cccc(OC)c1.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene?
The InChIKey is UEJHJLJFMQHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C7H7Br.C4H6O/c1-3-5-9-6-4-7-10(8-9)11-2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h4,6-8H,3,5H2,1-2H3;2-5H,1H3;3H,1H2,2H3.
What are the key properties of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene?
1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene has a molecular weight of 391.35 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methoxy-3-propylbenzene is sourced from PubChem (CID 177034574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).