3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide

C16H13ClFNO2 — CID 78906732

IUPAC3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)NOCc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-14-10-12(6-8-15(14)18)7-9-16(20)19-21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20)
InChIKeyLTDSXNVBYZNUTB-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.74
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide

3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide (PubChem CID 78906732) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
PubChem CID78906732
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)NOCc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-14-10-12(6-8-15(14)18)7-9-16(20)19-21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20)
InChIKeyLTDSXNVBYZNUTB-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(3-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 32577096
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 8714064
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide (CID 78906732) is 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide is O=C(C=Cc1ccc(F)c(Cl)c1)NOCc1ccccc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide?
The InChIKey is LTDSXNVBYZNUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-14-10-12(6-8-15(14)18)7-9-16(20)19-21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide?
3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide has a molecular weight of 305.74 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide is sourced from PubChem (CID 78906732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).