CID 62705808

C27H20BrNO3 — CID 62705808

IUPAC—
SMILESCN1CC(c2ccc(Br)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3
InChIKeyDPPLSMDCPQEEMG-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.72
Rot. Bonds1

About CID 62705808

CID 62705808 (PubChem CID 62705808) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol.

Molecular Properties

Compound NameCID 62705808
PubChem CID62705808
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Name—
SMILESCN1CC(c2ccc(Br)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3
InChIKeyDPPLSMDCPQEEMG-UHFFFAOYSA-N
XLogP4.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 62705808?
The IUPAC name of CID 62705808 (CID 62705808) is not available.
What is the SMILES notation for CID 62705808?
The canonical SMILES for CID 62705808 is CN1CC(c2ccc(Br)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 62705808?
The InChIKey is DPPLSMDCPQEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3.
What are the key properties of CID 62705808?
CID 62705808 has a molecular weight of 486.37 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62705808 is sourced from PubChem (CID 62705808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).