CID 52946329

C28H24ClFN2O4 — CID 52946329

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H24ClFN2O4/c1-32-14-21(15-4-7-18(30)8-5-15)27(28(32)20-11-17(29)6-9-22(20)31-26(28)34)13-16-10-23(35-2)24(36-3)12-19(16)25(27)33/h4-12,21H,13-14H2,1-3H3,(H,31,34)
InChIKeyDPBIWBJSIRMTTR-UHFFFAOYSA-N
MW506.96 g/mol
LogP4.80
Rot. Bonds3

About CID 52946329

CID 52946329 (PubChem CID 52946329) has the molecular formula C28H24ClFN2O4 and a molecular weight of 506.96 g/mol.

Molecular Properties

Compound NameCID 52946329
PubChem CID52946329
Molecular FormulaC28H24ClFN2O4
Molecular Weight506.96 g/mol
Exact Mass506.14
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H24ClFN2O4/c1-32-14-21(15-4-7-18(30)8-5-15)27(28(32)20-11-17(29)6-9-22(20)31-26(28)34)13-16-10-23(35-2)24(36-3)12-19(16)25(27)33/h4-12,21H,13-14H2,1-3H3,(H,31,34)
InChIKeyDPBIWBJSIRMTTR-UHFFFAOYSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 52946329?
The IUPAC name of CID 52946329 (CID 52946329) is not available.
What is the SMILES notation for CID 52946329?
The canonical SMILES for CID 52946329 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 52946329?
The InChIKey is DPBIWBJSIRMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O4/c1-32-14-21(15-4-7-18(30)8-5-15)27(28(32)20-11-17(29)6-9-22(20)31-26(28)34)13-16-10-23(35-2)24(36-3)12-19(16)25(27)33/h4-12,21H,13-14H2,1-3H3,(H,31,34).
What are the key properties of CID 52946329?
CID 52946329 has a molecular weight of 506.96 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52946329 is sourced from PubChem (CID 52946329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).