CID 97464375

C26H20Cl2N2O3 — CID 97464375

IUPAC—
SMILESCN1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H20Cl2N2O3/c1-30-13-18(15-10-11-19(27)20(28)12-15)25(14-33-22-9-5-2-6-16(22)23(25)31)26(30)17-7-3-4-8-21(17)29-24(26)32/h2-12,18H,13-14H2,1H3,(H,29,32)/t18-,25-,26-/m0/s1
InChIKeyBTWLIFRLOVAGRN-ATANMQQVSA-N
MW479.36 g/mol
LogP5.13
Rot. Bonds1

About CID 97464375

CID 97464375 (PubChem CID 97464375) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol.

Molecular Properties

Compound NameCID 97464375
PubChem CID97464375
Molecular FormulaC26H20Cl2N2O3
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H20Cl2N2O3/c1-30-13-18(15-10-11-19(27)20(28)12-15)25(14-33-22-9-5-2-6-16(22)23(25)31)26(30)17-7-3-4-8-21(17)29-24(26)32/h2-12,18H,13-14H2,1H3,(H,29,32)/t18-,25-,26-/m0/s1
InChIKeyBTWLIFRLOVAGRN-ATANMQQVSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 97464375?
The IUPAC name of CID 97464375 (CID 97464375) is not available.
What is the SMILES notation for CID 97464375?
The canonical SMILES for CID 97464375 is CN1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 97464375?
The InChIKey is BTWLIFRLOVAGRN-ATANMQQVSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c1-30-13-18(15-10-11-19(27)20(28)12-15)25(14-33-22-9-5-2-6-16(22)23(25)31)26(30)17-7-3-4-8-21(17)29-24(26)32/h2-12,18H,13-14H2,1H3,(H,29,32)/t18-,25-,26-/m0/s1.
What are the key properties of CID 97464375?
CID 97464375 has a molecular weight of 479.36 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 97464375 is sourced from PubChem (CID 97464375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).