1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene

C22H27BrO — CID 177034735

IUPAC1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene
SMILESC=C=CC(C)=O.CCCc1ccc(Br)cc1.Cc1cccc(C)c1
InChIInChI=1S/C9H11Br.C8H10.C5H6O/c1-2-3-8-4-6-9(10)7-5-8;1-7-4-3-5-8(2)6-7;1-3-4-5(2)6/h4-7H,2-3H2,1H3;3-6H,1-2H3;4H,1H2,2H3
InChIKeyYXGCMUBNHIDZLX-UHFFFAOYSA-N
MW387.36 g/mol
LogP6.62
Rot. Bonds3

About 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene

1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene (PubChem CID 177034735) has the molecular formula C22H27BrO and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene.

Molecular Properties

Compound Name1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene
PubChem CID177034735
Molecular FormulaC22H27BrO
Molecular Weight387.36 g/mol
Exact Mass386.12
IUPAC Name1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene
SMILESC=C=CC(C)=O.CCCc1ccc(Br)cc1.Cc1cccc(C)c1
InChIInChI=1S/C9H11Br.C8H10.C5H6O/c1-2-3-8-4-6-9(10)7-5-8;1-7-4-3-5-8(2)6-7;1-3-4-5(2)6/h4-7H,2-3H2,1H3;3-6H,1-2H3;4H,1H2,2H3
InChIKeyYXGCMUBNHIDZLX-UHFFFAOYSA-N
XLogP6.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene?
The IUPAC name of 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene (CID 177034735) is 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene.
What is the SMILES notation for 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene?
The canonical SMILES for 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene is C=C=CC(C)=O.CCCc1ccc(Br)cc1.Cc1cccc(C)c1.
What is the InChIKey of 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene?
The InChIKey is YXGCMUBNHIDZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br.C8H10.C5H6O/c1-2-3-8-4-6-9(10)7-5-8;1-7-4-3-5-8(2)6-7;1-3-4-5(2)6/h4-7H,2-3H2,1H3;3-6H,1-2H3;4H,1H2,2H3.
What are the key properties of 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene?
1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene has a molecular weight of 387.36 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propylbenzene;penta-3,4-dien-2-one;1,3-xylene is sourced from PubChem (CID 177034735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).