methyl (E)-3-(4-chlorophenyl)prop-2-enoate

C10H9ClO2 — CID 5314314

IUPACmethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
InChIKeyIIBXQGYKZKOORG-QPJJXVBHSA-N
MW196.63 g/mol
LogP2.53
Rot. Bonds2

About methyl (E)-3-(4-chlorophenyl)prop-2-enoate

methyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 5314314) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID5314314
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Namemethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
InChIKeyIIBXQGYKZKOORG-QPJJXVBHSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 5314314) is methyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is IIBXQGYKZKOORG-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+.
What are the key properties of methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
methyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 196.63 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 5314314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).