3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid

C20H17NO4 — CID 67720503

IUPAC3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESNC1=C(C(=O)O)C(c2ccccc2)CC(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C20H17NO4/c21-18-16(13-9-5-2-6-10-13)15(19(22)23)11-14(17(18)20(24)25)12-7-3-1-4-8-12/h1-10,14H,11,21H2,(H,22,23)(H,24,25)
InChIKeyFQAAIKYGPRRKRB-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.01
Rot. Bonds4

About 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid

3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid (PubChem CID 67720503) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid
PubChem CID67720503
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESNC1=C(C(=O)O)C(c2ccccc2)CC(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C20H17NO4/c21-18-16(13-9-5-2-6-10-13)15(19(22)23)11-14(17(18)20(24)25)12-7-3-1-4-8-12/h1-10,14H,11,21H2,(H,22,23)(H,24,25)
InChIKeyFQAAIKYGPRRKRB-UHFFFAOYSA-N
XLogP3.01
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The IUPAC name of 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid (CID 67720503) is 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid is NC1=C(C(=O)O)C(c2ccccc2)CC(C(=O)O)=C1c1ccccc1.
What is the InChIKey of 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
The InChIKey is FQAAIKYGPRRKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c21-18-16(13-9-5-2-6-10-13)15(19(22)23)11-14(17(18)20(24)25)12-7-3-1-4-8-12/h1-10,14H,11,21H2,(H,22,23)(H,24,25).
What are the key properties of 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid?
3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-diphenylcyclohexa-1,3-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 67720503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).