3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid

C25H22N2O5 — CID 146423416

IUPAC3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(-c2ccc3c(c2)OCO3)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H22N2O5/c1-30-14-19(12-25(28)29)17-4-8-21(18-5-9-23-24(11-18)32-15-31-23)22(10-17)27-20-6-2-16(13-26)3-7-20/h2-11,19,27H,12,14-15H2,1H3,(H,28,29)
InChIKeyADGHTUYJFLBIAZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.90
Rot. Bonds8

About 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid

3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid (PubChem CID 146423416) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid
PubChem CID146423416
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(-c2ccc3c(c2)OCO3)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H22N2O5/c1-30-14-19(12-25(28)29)17-4-8-21(18-5-9-23-24(11-18)32-15-31-23)22(10-17)27-20-6-2-16(13-26)3-7-20/h2-11,19,27H,12,14-15H2,1H3,(H,28,29)
InChIKeyADGHTUYJFLBIAZ-UHFFFAOYSA-N
XLogP4.90
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
CID 146423449
3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid
CID 146423317
(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid
CID 146423508
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid
CID 122586601
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423323

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid (CID 146423416) is 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1ccc(-c2ccc3c(c2)OCO3)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid?
The InChIKey is ADGHTUYJFLBIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-14-19(12-25(28)29)17-4-8-21(18-5-9-23-24(11-18)32-15-31-23)22(10-17)27-20-6-2-16(13-26)3-7-20/h2-11,19,27H,12,14-15H2,1H3,(H,28,29).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid?
3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146423416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).