CID 52948833

C28H24Cl2N2O4 — CID 52948833

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H24Cl2N2O4/c1-32-14-20(17-6-4-5-7-21(17)30)27(28(32)19-11-16(29)8-9-22(19)31-26(28)34)13-15-10-23(35-2)24(36-3)12-18(15)25(27)33/h4-12,20H,13-14H2,1-3H3,(H,31,34)
InChIKeyINCLLCIGHHXSPI-UHFFFAOYSA-N
MW523.42 g/mol
LogP5.31
Rot. Bonds3

About CID 52948833

CID 52948833 (PubChem CID 52948833) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol.

Molecular Properties

Compound NameCID 52948833
PubChem CID52948833
Molecular FormulaC28H24Cl2N2O4
Molecular Weight523.42 g/mol
Exact Mass522.11
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H24Cl2N2O4/c1-32-14-20(17-6-4-5-7-21(17)30)27(28(32)19-11-16(29)8-9-22(19)31-26(28)34)13-15-10-23(35-2)24(36-3)12-18(15)25(27)33/h4-12,20H,13-14H2,1-3H3,(H,31,34)
InChIKeyINCLLCIGHHXSPI-UHFFFAOYSA-N
XLogP5.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 52948833?
The IUPAC name of CID 52948833 (CID 52948833) is not available.
What is the SMILES notation for CID 52948833?
The canonical SMILES for CID 52948833 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 52948833?
The InChIKey is INCLLCIGHHXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4/c1-32-14-20(17-6-4-5-7-21(17)30)27(28(32)19-11-16(29)8-9-22(19)31-26(28)34)13-15-10-23(35-2)24(36-3)12-18(15)25(27)33/h4-12,20H,13-14H2,1-3H3,(H,31,34).
What are the key properties of CID 52948833?
CID 52948833 has a molecular weight of 523.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52948833 is sourced from PubChem (CID 52948833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).