CID 52947766

C28H25ClN2O4 — CID 52947766

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H25ClN2O4/c1-31-15-20(17-8-4-6-10-21(17)29)27(28(31)19-9-5-7-11-22(19)30-26(28)33)14-16-12-23(34-2)24(35-3)13-18(16)25(27)32/h4-13,20H,14-15H2,1-3H3,(H,30,33)
InChIKeyOCCFQVNBMSSLPG-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.66
Rot. Bonds3

About CID 52947766

CID 52947766 (PubChem CID 52947766) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol.

Molecular Properties

Compound NameCID 52947766
PubChem CID52947766
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H25ClN2O4/c1-31-15-20(17-8-4-6-10-21(17)29)27(28(31)19-9-5-7-11-22(19)30-26(28)33)14-16-12-23(34-2)24(35-3)13-18(16)25(27)32/h4-13,20H,14-15H2,1-3H3,(H,30,33)
InChIKeyOCCFQVNBMSSLPG-UHFFFAOYSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 52947766?
The IUPAC name of CID 52947766 (CID 52947766) is not available.
What is the SMILES notation for CID 52947766?
The canonical SMILES for CID 52947766 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 52947766?
The InChIKey is OCCFQVNBMSSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-31-15-20(17-8-4-6-10-21(17)29)27(28(31)19-9-5-7-11-22(19)30-26(28)33)14-16-12-23(34-2)24(35-3)13-18(16)25(27)32/h4-13,20H,14-15H2,1-3H3,(H,30,33).
What are the key properties of CID 52947766?
CID 52947766 has a molecular weight of 488.97 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52947766 is sourced from PubChem (CID 52947766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).