3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid

C17H14N2O5 — CID 22039162

IUPAC3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid
SMILESN#Cc1ccc(NC(C(=O)O)c2cc(CO)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H14N2O5/c18-8-10-1-3-14(4-2-10)19-15(17(23)24)12-5-11(9-20)6-13(7-12)16(21)22/h1-7,15,19-20H,9H2,(H,21,22)(H,23,24)
InChIKeyFNJNZIIIXMRNBT-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.99
Rot. Bonds6

About 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid

3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid (PubChem CID 22039162) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid
PubChem CID22039162
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid
SMILESN#Cc1ccc(NC(C(=O)O)c2cc(CO)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H14N2O5/c18-8-10-1-3-14(4-2-10)19-15(17(23)24)12-5-11(9-20)6-13(7-12)16(21)22/h1-7,15,19-20H,9H2,(H,21,22)(H,23,24)
InChIKeyFNJNZIIIXMRNBT-UHFFFAOYSA-N
XLogP1.99
TPSA130.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 22665972
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid (CID 22039162) is 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid is N#Cc1ccc(NC(C(=O)O)c2cc(CO)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid?
The InChIKey is FNJNZIIIXMRNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c18-8-10-1-3-14(4-2-10)19-15(17(23)24)12-5-11(9-20)6-13(7-12)16(21)22/h1-7,15,19-20H,9H2,(H,21,22)(H,23,24).
What are the key properties of 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid?
3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 22039162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).