4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid

C30H26N2O5 — CID 88871086

IUPAC4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)c2c(C(=O)NCCc3ccccc3)ccc(C(=O)NCCc3ccccc3)c12
InChIInChI=1S/C30H26N2O5/c33-19-22-11-12-25(30(36)37)27-24(29(35)32-18-16-21-9-5-2-6-10-21)14-13-23(26(22)27)28(34)31-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyOVXZFBAQLBWTOS-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.30
Rot. Bonds10

About 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid

4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid (PubChem CID 88871086) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
PubChem CID88871086
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)c2c(C(=O)NCCc3ccccc3)ccc(C(=O)NCCc3ccccc3)c12
InChIInChI=1S/C30H26N2O5/c33-19-22-11-12-25(30(36)37)27-24(29(35)32-18-16-21-9-5-2-6-10-21)14-13-23(26(22)27)28(34)31-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyOVXZFBAQLBWTOS-UHFFFAOYSA-N
XLogP4.30
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.30
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-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
CID 66810029
4,8-bis(2-phenylethylcarbamoyl)naphthalene-1,5-dicarboxylic acid;6,13-bis(2-phenylethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane
CID 161329576
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2,4-dihydroxy-N-(2-phenylethyl)benzamide
CID 103600168
N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
N-(2-phenylethyl)-2-[[2-(2-phenylethylcarbamoyl)phenyl]diselanyl]benzamide
CID 118716205
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid
CID 123770692

Frequently Asked Questions

What is the IUPAC name of 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid (CID 88871086) is 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid is O=Cc1ccc(C(=O)O)c2c(C(=O)NCCc3ccccc3)ccc(C(=O)NCCc3ccccc3)c12.
What is the InChIKey of 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid?
The InChIKey is OVXZFBAQLBWTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c33-19-22-11-12-25(30(36)37)27-24(29(35)32-18-16-21-9-5-2-6-10-21)14-13-23(26(22)27)28(34)31-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid?
4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 88871086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).