[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

C19H18ClNO3 — CID 5155564

IUPAC[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-13-16(20)9-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,23)
InChIKeyOCPLDIXNANSLAI-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.23
Rot. Bonds5

About [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (PubChem CID 5155564) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
PubChem CID5155564
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-13-16(20)9-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,23)
InChIKeyOCPLDIXNANSLAI-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935205
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (CID 5155564) is [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is Cc1c(Cl)cccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1.
What is the InChIKey of [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The InChIKey is OCPLDIXNANSLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-16(20)9-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,23).
What are the key properties of [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate has a molecular weight of 343.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 5155564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).