5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline

C28H28FNO2 — CID 88645591

IUPAC5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
SMILESC#CC(CCC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28FNO2/c1-3-16-28(4-2,22-13-15-26-27(19-22)32-20-31-26)17-8-9-21-12-14-24(29)25(18-21)30-23-10-6-5-7-11-23/h2,5-7,10-15,18-19,30H,3,8-9,16-17,20H2,1H3
InChIKeyUWRWXQCYPKVVGU-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.99
Rot. Bonds9

About 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline

5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline (PubChem CID 88645591) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
PubChem CID88645591
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Name5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
SMILESC#CC(CCC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28FNO2/c1-3-16-28(4-2,22-13-15-26-27(19-22)32-20-31-26)17-8-9-21-12-14-24(29)25(18-21)30-23-10-6-5-7-11-23/h2,5-7,10-15,18-19,30H,3,8-9,16-17,20H2,1H3
InChIKeyUWRWXQCYPKVVGU-UHFFFAOYSA-N
XLogP6.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
CID 88645895
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100651760
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
CID 14278582

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline (CID 88645591) is 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline is C#CC(CCC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline?
The InChIKey is UWRWXQCYPKVVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-3-16-28(4-2,22-13-15-26-27(19-22)32-20-31-26)17-8-9-21-12-14-24(29)25(18-21)30-23-10-6-5-7-11-23/h2,5-7,10-15,18-19,30H,3,8-9,16-17,20H2,1H3.
What are the key properties of 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline?
5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline has a molecular weight of 429.54 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 88645591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).