CID 4267722

C30H24N2O5 — CID 4267722

IUPAC—
SMILESCOc1ccc(C(=O)C2C3(C(=O)Nc4ccccc43)C3CCCN3C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H24N2O5/c1-37-18-14-12-17(13-15-18)24(33)25-29(21-9-4-5-10-22(21)31-28(29)36)23-11-6-16-32(23)30(25)26(34)19-7-2-3-8-20(19)27(30)35/h2-5,7-10,12-15,23,25H,6,11,16H2,1H3,(H,31,36)
InChIKeyJQYCMTTZYLBTFV-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.68
Rot. Bonds3

About CID 4267722

CID 4267722 (PubChem CID 4267722) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol.

Molecular Properties

Compound NameCID 4267722
PubChem CID4267722
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name—
SMILESCOc1ccc(C(=O)C2C3(C(=O)Nc4ccccc43)C3CCCN3C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H24N2O5/c1-37-18-14-12-17(13-15-18)24(33)25-29(21-9-4-5-10-22(21)31-28(29)36)23-11-6-16-32(23)30(25)26(34)19-7-2-3-8-20(19)27(30)35/h2-5,7-10,12-15,23,25H,6,11,16H2,1H3,(H,31,36)
InChIKeyJQYCMTTZYLBTFV-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 4267722?
The IUPAC name of CID 4267722 (CID 4267722) is not available.
What is the SMILES notation for CID 4267722?
The canonical SMILES for CID 4267722 is COc1ccc(C(=O)C2C3(C(=O)Nc4ccccc43)C3CCCN3C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of CID 4267722?
The InChIKey is JQYCMTTZYLBTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-37-18-14-12-17(13-15-18)24(33)25-29(21-9-4-5-10-22(21)31-28(29)36)23-11-6-16-32(23)30(25)26(34)19-7-2-3-8-20(19)27(30)35/h2-5,7-10,12-15,23,25H,6,11,16H2,1H3,(H,31,36).
What are the key properties of CID 4267722?
CID 4267722 has a molecular weight of 492.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4267722 is sourced from PubChem (CID 4267722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).