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

C27H23N3O6 — CID 127042848

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C27H23N3O6/c1-16-2-5-18(6-3-16)28-24(31)22-15-19(7-9-23(22)29-10-12-36-13-11-29)30-25(32)20-8-4-17(27(34)35)14-21(20)26(30)33/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,34,35)
InChIKeyZORDFBNTYKYIRY-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.58
Rot. Bonds5

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

2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127042848) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127042848
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C27H23N3O6/c1-16-2-5-18(6-3-16)28-24(31)22-15-19(7-9-23(22)29-10-12-36-13-11-29)30-25(32)20-8-4-17(27(34)35)14-21(20)26(30)33/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,34,35)
InChIKeyZORDFBNTYKYIRY-UHFFFAOYSA-N
XLogP3.58
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127042848) is 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCOCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZORDFBNTYKYIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-16-2-5-18(6-3-16)28-24(31)22-15-19(7-9-23(22)29-10-12-36-13-11-29)30-25(32)20-8-4-17(27(34)35)14-21(20)26(30)33/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,34,35).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127042848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).