methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate

C19H18ClNO3 — CID 18531921

IUPACmethyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-5-3-2-4-6-14)21-12-11-18(22)15-7-9-16(20)10-8-15/h2-12,17,21H,13H2,1H3/b12-11-
InChIKeyZHBYPDRYQALCDT-QXMHVHEDSA-N
MW343.81 g/mol
LogP3.41
Rot. Bonds7

About methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate

methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate (PubChem CID 18531921) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate
PubChem CID18531921
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namemethyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-5-3-2-4-6-14)21-12-11-18(22)15-7-9-16(20)10-8-15/h2-12,17,21H,13H2,1H3/b12-11-
InChIKeyZHBYPDRYQALCDT-QXMHVHEDSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate (CID 18531921) is methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N/C=C\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate?
The InChIKey is ZHBYPDRYQALCDT-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-5-3-2-4-6-14)21-12-11-18(22)15-7-9-16(20)10-8-15/h2-12,17,21H,13H2,1H3/b12-11-.
What are the key properties of methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate?
methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate has a molecular weight of 343.81 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18531921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).