6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid

C21H21NO2 — CID 162481530

IUPAC6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1C=C(Cc2ccccc2)C=CC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H21NO2/c22-19-14-18(13-16-7-3-1-4-8-16)11-12-21(19,20(23)24)15-17-9-5-2-6-10-17/h1-12,14,19H,13,15,22H2,(H,23,24)
InChIKeyQKDISXFWWCSULQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.37
Rot. Bonds5

About 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid

6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 162481530) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID162481530
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1C=C(Cc2ccccc2)C=CC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H21NO2/c22-19-14-18(13-16-7-3-1-4-8-16)11-12-21(19,20(23)24)15-17-9-5-2-6-10-17/h1-12,14,19H,13,15,22H2,(H,23,24)
InChIKeyQKDISXFWWCSULQ-UHFFFAOYSA-N
XLogP3.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid (CID 162481530) is 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid is NC1C=C(Cc2ccccc2)C=CC1(Cc1ccccc1)C(=O)O.
What is the InChIKey of 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QKDISXFWWCSULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c22-19-14-18(13-16-7-3-1-4-8-16)11-12-21(19,20(23)24)15-17-9-5-2-6-10-17/h1-12,14,19H,13,15,22H2,(H,23,24).
What are the key properties of 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid?
6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,4-dibenzylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 162481530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).