(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

C16H12FNO3 — CID 5310801

IUPAC(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-9,18H,10H2/b7-6-
InChIKeyKEZGKNMBDPIMBJ-SREVYHEPSA-N
MW285.27 g/mol
LogP3.36
Rot. Bonds4

About (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one (PubChem CID 5310801) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one
PubChem CID5310801
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-9,18H,10H2/b7-6-
InChIKeyKEZGKNMBDPIMBJ-SREVYHEPSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.36
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

Graveoline
CID 353825
4-Dimethylamino-3',4'-dimethoxychalcone
CID 6156423
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
3-(4-Fluoroanilino)-1-(4-methoxyphenyl)-1-propanone
CID 930491
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
CID 6325654
6-(2-Fluorophenyl)-1,3-dioxolo(4,5-g)quinolin-8(5H)-one
CID 375860
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947879
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
2-(1,3-Benzodioxol-5-yl)quinolin-4(1H)-one
CID 10901503
Ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate
CID 3238214

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one (CID 5310801) is (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one is O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one?
The InChIKey is KEZGKNMBDPIMBJ-SREVYHEPSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-9,18H,10H2/b7-6-.
What are the key properties of (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one?
(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one has a molecular weight of 285.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 5310801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).