methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate

C17H13ClO3 — CID 101398974

IUPACmethyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO3/c1-21-17(20)14(11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-15(13)18/h2-11H,1H3/b14-11-
InChIKeySWSUWRCFBOWDPV-KAMYIIQDSA-N
MW300.74 g/mol
LogP3.78
Rot. Bonds4

About methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate

methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate (PubChem CID 101398974) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
PubChem CID101398974
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO3/c1-21-17(20)14(11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-15(13)18/h2-11H,1H3/b14-11-
InChIKeySWSUWRCFBOWDPV-KAMYIIQDSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate (CID 101398974) is methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate is COC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1Cl.
What is the InChIKey of methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate?
The InChIKey is SWSUWRCFBOWDPV-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-17(20)14(11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-15(13)18/h2-11H,1H3/b14-11-.
What are the key properties of methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate?
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate has a molecular weight of 300.74 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 101398974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).