CID 102130135

C27H20N2O4 — CID 102130135

IUPAC—
SMILESCN1C(=O)C2(C(C=O)=COC23C(=O)N(Cc2ccccc2)c2ccccc23)c2ccccc21
InChIInChI=1S/C27H20N2O4/c1-28-22-13-7-5-11-20(22)26(24(28)31)19(16-30)17-33-27(26)21-12-6-8-14-23(21)29(25(27)32)15-18-9-3-2-4-10-18/h2-14,16-17H,15H2,1H3
InChIKeyYMOHCDVDMQLKKM-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.46
Rot. Bonds3

About CID 102130135

CID 102130135 (PubChem CID 102130135) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol.

Molecular Properties

Compound NameCID 102130135
PubChem CID102130135
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name—
SMILESCN1C(=O)C2(C(C=O)=COC23C(=O)N(Cc2ccccc2)c2ccccc23)c2ccccc21
InChIInChI=1S/C27H20N2O4/c1-28-22-13-7-5-11-20(22)26(24(28)31)19(16-30)17-33-27(26)21-12-6-8-14-23(21)29(25(27)32)15-18-9-3-2-4-10-18/h2-14,16-17H,15H2,1H3
InChIKeyYMOHCDVDMQLKKM-UHFFFAOYSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102130135?
The IUPAC name of CID 102130135 (CID 102130135) is not available.
What is the SMILES notation for CID 102130135?
The canonical SMILES for CID 102130135 is CN1C(=O)C2(C(C=O)=COC23C(=O)N(Cc2ccccc2)c2ccccc23)c2ccccc21.
What is the InChIKey of CID 102130135?
The InChIKey is YMOHCDVDMQLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-28-22-13-7-5-11-20(22)26(24(28)31)19(16-30)17-33-27(26)21-12-6-8-14-23(21)29(25(27)32)15-18-9-3-2-4-10-18/h2-14,16-17H,15H2,1H3.
What are the key properties of CID 102130135?
CID 102130135 has a molecular weight of 436.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102130135 is sourced from PubChem (CID 102130135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).