[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C19H18ClNO3 — CID 7882958

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO3/c1-13-4-3-5-15(12-13)6-11-18(22)24-14(2)19(23)21-17-9-7-16(20)8-10-17/h3-12,14H,1-2H3,(H,21,23)/b11-6+/t14-/m1/s1
InChIKeyNGJJVXSCGWEDLY-JBNJFFQFSA-N
MW343.81 g/mol
LogP4.23
Rot. Bonds5

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882958) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882958
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO3/c1-13-4-3-5-15(12-13)6-11-18(22)24-14(2)19(23)21-17-9-7-16(20)8-10-17/h3-12,14H,1-2H3,(H,21,23)/b11-6+/t14-/m1/s1
InChIKeyNGJJVXSCGWEDLY-JBNJFFQFSA-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

(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(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
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882958) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is NGJJVXSCGWEDLY-JBNJFFQFSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-4-3-5-15(12-13)6-11-18(22)24-14(2)19(23)21-17-9-7-16(20)8-10-17/h3-12,14H,1-2H3,(H,21,23)/b11-6+/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-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 [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).