2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C29H29N3O5 — CID 127038289

IUPAC2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyXQIOQBQIUPCLAR-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.74
Rot. Bonds10

About 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127038289) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127038289
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyXQIOQBQIUPCLAR-UHFFFAOYSA-N
XLogP5.74
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127038289) is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XQIOQBQIUPCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37).
What are the key properties of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127038289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).