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

C17H14ClNO3 — CID 5410771

IUPACmethyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)15(11-12-7-9-14(18)10-8-12)19-16(20)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)/b15-11+
InChIKeyDKTZHWKHJUUTPW-RVDMUPIBSA-N
MW315.76 g/mol
LogP3.28
Rot. Bonds4

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

methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 5410771) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
PubChem CID5410771
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namemethyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)15(11-12-7-9-14(18)10-8-12)19-16(20)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)/b15-11+
InChIKeyDKTZHWKHJUUTPW-RVDMUPIBSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate (CID 5410771) is methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is DKTZHWKHJUUTPW-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-22-17(21)15(11-12-7-9-14(18)10-8-12)19-16(20)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)/b15-11+.
What are the key properties of methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 315.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 5410771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).