CID 62705807

C27H20ClNO3 — CID 62705807

IUPAC—
SMILESCN1CC(c2ccc(Cl)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20ClNO3/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
InChIKeyVUXOCPYHHYWKAK-UHFFFAOYSA-N
MW441.91 g/mol
LogP4.61
Rot. Bonds1

About CID 62705807

CID 62705807 (PubChem CID 62705807) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol.

Molecular Properties

Compound NameCID 62705807
PubChem CID62705807
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name—
SMILESCN1CC(c2ccc(Cl)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20ClNO3/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
InChIKeyVUXOCPYHHYWKAK-UHFFFAOYSA-N
XLogP4.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.61
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 62705807?
The IUPAC name of CID 62705807 (CID 62705807) is not available.
What is the SMILES notation for CID 62705807?
The canonical SMILES for CID 62705807 is CN1CC(c2ccc(Cl)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 62705807?
The InChIKey is VUXOCPYHHYWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO3/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 62705807?
CID 62705807 has a molecular weight of 441.91 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62705807 is sourced from PubChem (CID 62705807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).