CID 62705636

C27H21NO3 — CID 62705636

IUPAC—
SMILESCN1CC(c2ccccc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3
InChIKeyGTKCKHNVQYQHTP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.96
Rot. Bonds1

About CID 62705636

CID 62705636 (PubChem CID 62705636) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol.

Molecular Properties

Compound NameCID 62705636
PubChem CID62705636
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name—
SMILESCN1CC(c2ccccc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3
InChIKeyGTKCKHNVQYQHTP-UHFFFAOYSA-N
XLogP3.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.96
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 62705636?
The IUPAC name of CID 62705636 (CID 62705636) is not available.
What is the SMILES notation for CID 62705636?
The canonical SMILES for CID 62705636 is CN1CC(c2ccccc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 62705636?
The InChIKey is GTKCKHNVQYQHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3.
What are the key properties of CID 62705636?
CID 62705636 has a molecular weight of 407.47 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62705636 is sourced from PubChem (CID 62705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).