5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid

C26H18N2O5 — CID 88871088

IUPAC5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)Nc2ccccc2)c2c(C(=O)O)ccc(C(=O)Nc3ccccc3)c12
InChIInChI=1S/C26H18N2O5/c29-15-16-11-12-20(25(31)28-18-9-5-2-6-10-18)23-21(26(32)33)14-13-19(22(16)23)24(30)27-17-7-3-1-4-8-17/h1-15H,(H,27,30)(H,28,31)(H,32,33)
InChIKeyJJKMJRRNOPDHRY-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.86
Rot. Bonds6

About 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid

5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid (PubChem CID 88871088) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
PubChem CID88871088
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)Nc2ccccc2)c2c(C(=O)O)ccc(C(=O)Nc3ccccc3)c12
InChIInChI=1S/C26H18N2O5/c29-15-16-11-12-20(25(31)28-18-9-5-2-6-10-18)23-21(26(32)33)14-13-19(22(16)23)24(30)27-17-7-3-1-4-8-17/h1-15H,(H,27,30)(H,28,31)(H,32,33)
InChIKeyJJKMJRRNOPDHRY-UHFFFAOYSA-N
XLogP4.86
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-formyl-5,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871085
4-[(4-fluorophenyl)carbamoyl]-8-formyl-5-methylnaphthalene-1-carboxylic acid
CID 88887871
4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871086
10-formyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
CID 143137573
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
CID 143543036
CID 175992554
CID 175992554
5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid
CID 88871083
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-ethenyl-N-phenylbenzamide
CID 12541487
2-hydroxy-N-phenylbenzamide
CID 157209959

Frequently Asked Questions

What is the IUPAC name of 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid (CID 88871088) is 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid is O=Cc1ccc(C(=O)Nc2ccccc2)c2c(C(=O)O)ccc(C(=O)Nc3ccccc3)c12.
What is the InChIKey of 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid?
The InChIKey is JJKMJRRNOPDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-15-16-11-12-20(25(31)28-18-9-5-2-6-10-18)23-21(26(32)33)14-13-19(22(16)23)24(30)27-17-7-3-1-4-8-17/h1-15H,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid?
5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 88871088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).