1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid

C17H21ClO4 — CID 160615171

IUPAC1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C9H9Cl.C5H8O2.C3H4O2/c1-2-8-3-5-9(7-10)6-4-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-6H,1,7H2;1H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyRFZMRXXXCACALW-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.06
Rot. Bonds4

About 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid

1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 160615171) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID160615171
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Name1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C9H9Cl.C5H8O2.C3H4O2/c1-2-8-3-5-9(7-10)6-4-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-6H,1,7H2;1H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyRFZMRXXXCACALW-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 160615171) is 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OC.C=CC(=O)O.C=Cc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is RFZMRXXXCACALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.C5H8O2.C3H4O2/c1-2-8-3-5-9(7-10)6-4-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-6H,1,7H2;1H2,2-3H3;2H,1H2,(H,4,5).
What are the key properties of 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 324.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 160615171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).