3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide

C24H20FNO4 — CID 76870070

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C(NC(=O)C=Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4/c1-28-20-10-6-18(7-11-20)24(17-4-8-19(25)9-5-17)26-23(27)13-3-16-2-12-21-22(14-16)30-15-29-21/h2-14,24H,15H2,1H3,(H,26,27)
InChIKeyKUOUPANAIGBIAM-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.48
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 76870070) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID76870070
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C(NC(=O)C=Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4/c1-28-20-10-6-18(7-11-20)24(17-4-8-19(25)9-5-17)26-23(27)13-3-16-2-12-21-22(14-16)30-15-29-21/h2-14,24H,15H2,1H3,(H,26,27)
InChIKeyKUOUPANAIGBIAM-UHFFFAOYSA-N
XLogP4.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.48
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

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide (CID 76870070) is 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(C(NC(=O)C=Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is KUOUPANAIGBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4/c1-28-20-10-6-18(7-11-20)24(17-4-8-19(25)9-5-17)26-23(27)13-3-16-2-12-21-22(14-16)30-15-29-21/h2-14,24H,15H2,1H3,(H,26,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 405.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 76870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).