propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate

C19H18ClNO3 — CID 5098902

IUPACpropan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-13(2)24-19(23)15-7-10-16(11-8-15)21-18(22)12-9-14-5-3-4-6-17(14)20/h3-13H,1-2H3,(H,21,22)
InChIKeyFDYUEXFHMYFJDR-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.56
Rot. Bonds5

About propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate

propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate (PubChem CID 5098902) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
PubChem CID5098902
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namepropan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-13(2)24-19(23)15-7-10-16(11-8-15)21-18(22)12-9-14-5-3-4-6-17(14)20/h3-13H,1-2H3,(H,21,22)
InChIKeyFDYUEXFHMYFJDR-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.56
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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Related Compounds

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
3-(2-chlorophenyl)-N-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4949705
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4691421

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate (CID 5098902) is propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is FDYUEXFHMYFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13(2)24-19(23)15-7-10-16(11-8-15)21-18(22)12-9-14-5-3-4-6-17(14)20/h3-13H,1-2H3,(H,21,22).
What are the key properties of propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate?
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 343.81 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 5098902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).