1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid

C28H20N2O5 — CID 66810029

IUPAC1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H20N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,29,31)(H,34,35)
InChIKeyPRDUMQNTTPIMOM-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.31
Rot. Bonds6

About 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid

1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid (PubChem CID 66810029) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
PubChem CID66810029
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H20N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,29,31)(H,34,35)
InChIKeyPRDUMQNTTPIMOM-UHFFFAOYSA-N
XLogP4.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871086
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(2-phenylethyl)acetamide
CID 110343488
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
2-(3-methylphenyl)-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 17361193
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
7-methyl-2-(4-methylcyclohexyl)-N-[2-(3-methylphenyl)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxamide
CID 58526853
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
methyl 16-octyl-15,17-dioxo-7-(2-phenylethylcarbamoyl)-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
CID 164811870
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2,4-dihydroxy-N-(2-phenylethyl)benzamide
CID 103600168

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid (CID 66810029) is 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is PRDUMQNTTPIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,29,31)(H,34,35).
What are the key properties of 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 66810029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).