2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid

C17H14N2O5 — CID 22039551

IUPAC2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)cc2c1OCO2
InChIInChI=1S/C17H14N2O5/c1-22-13-6-11(7-14-16(13)24-9-23-14)15(17(20)21)19-12-4-2-10(8-18)3-5-12/h2-7,15,19H,9H2,1H3,(H,20,21)
InChIKeyPYJUJOHTEMBGLB-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.53
Rot. Bonds5

About 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid

2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 22039551) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
PubChem CID22039551
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)cc2c1OCO2
InChIInChI=1S/C17H14N2O5/c1-22-13-6-11(7-14-16(13)24-9-23-14)15(17(20)21)19-12-4-2-10(8-18)3-5-12/h2-7,15,19H,9H2,1H3,(H,20,21)
InChIKeyPYJUJOHTEMBGLB-UHFFFAOYSA-N
XLogP2.53
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid (CID 22039551) is 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid is COc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)cc2c1OCO2.
What is the InChIKey of 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is PYJUJOHTEMBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-22-13-6-11(7-14-16(13)24-9-23-14)15(17(20)21)19-12-4-2-10(8-18)3-5-12/h2-7,15,19H,9H2,1H3,(H,20,21).
What are the key properties of 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid?
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 326.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 22039551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).