1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene

C22H25ClO2 — CID 158716634

IUPAC1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC(Cl)c1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C9H9Cl.C8H8.C5H8O2/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-7,9H,1H2;2-7H,1H2;1H2,2-3H3
InChIKeyIJJWMRMTRKQBCJ-UHFFFAOYSA-N
MW356.89 g/mol
LogP6.22
Rot. Bonds4

About 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene

1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene (PubChem CID 158716634) has the molecular formula C22H25ClO2 and a molecular weight of 356.89 g/mol. Its IUPAC name is 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Name1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
PubChem CID158716634
Molecular FormulaC22H25ClO2
Molecular Weight356.89 g/mol
Exact Mass356.15
IUPAC Name1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC(Cl)c1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C9H9Cl.C8H8.C5H8O2/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-7,9H,1H2;2-7H,1H2;1H2,2-3H3
InChIKeyIJJWMRMTRKQBCJ-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.89
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene (CID 158716634) is 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=CC(Cl)c1ccccc1.C=Cc1ccccc1.
What is the InChIKey of 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is IJJWMRMTRKQBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.C8H8.C5H8O2/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-7,9H,1H2;2-7H,1H2;1H2,2-3H3.
What are the key properties of 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene?
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 356.89 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 158716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).