2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid

C21H22N2O3 — CID 57008301

IUPAC2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
SMILESCC=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)26-3)21(5-2,20(24)25)23-18-9-7-15(14-22)8-10-18/h4,6-13,23H,5H2,1-3H3,(H,24,25)
InChIKeyVFBKIHYJYPWWFH-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.40
Rot. Bonds7

About 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid

2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid (PubChem CID 57008301) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
PubChem CID57008301
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
SMILESCC=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)26-3)21(5-2,20(24)25)23-18-9-7-15(14-22)8-10-18/h4,6-13,23H,5H2,1-3H3,(H,24,25)
InChIKeyVFBKIHYJYPWWFH-UHFFFAOYSA-N
XLogP4.40
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
CID 54364332
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid (CID 57008301) is 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid is CC=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid?
The InChIKey is VFBKIHYJYPWWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)26-3)21(5-2,20(24)25)23-18-9-7-15(14-22)8-10-18/h4,6-13,23H,5H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid?
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid is sourced from PubChem (CID 57008301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).