[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C19H16ClF2NO4 — CID 4211254

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H16ClF2NO4/c1-12(18(25)23-15-4-2-3-14(20)11-15)26-17(24)10-7-13-5-8-16(9-6-13)27-19(21)22/h2-12,19H,1H3,(H,23,25)
InChIKeySMPJPDAOUTWUCD-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.53
Rot. Bonds7

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 4211254) has the molecular formula C19H16ClF2NO4 and a molecular weight of 395.79 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID4211254
Molecular FormulaC19H16ClF2NO4
Molecular Weight395.79 g/mol
Exact Mass395.07
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H16ClF2NO4/c1-12(18(25)23-15-4-2-3-14(20)11-15)26-17(24)10-7-13-5-8-16(9-6-13)27-19(21)22/h2-12,19H,1H3,(H,23,25)
InChIKeySMPJPDAOUTWUCD-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.53
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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Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726271
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996781
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621701
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636355
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760
N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 2445234

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 4211254) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CC(OC(=O)C=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is SMPJPDAOUTWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO4/c1-12(18(25)23-15-4-2-3-14(20)11-15)26-17(24)10-7-13-5-8-16(9-6-13)27-19(21)22/h2-12,19H,1H3,(H,23,25).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 395.79 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 4211254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).