CID 139092820

C33H24Cl2N2O5 — CID 139092820

IUPAC—
SMILESCO[C@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]1(O)c1ccccc1
InChIInChI=1S/C33H24Cl2N2O5/c1-42-28-31(22-16-20(34)12-14-24(22)36-29(31)39)27(26(38)18-8-4-2-5-9-18)32(33(28,41)19-10-6-3-7-11-19)23-17-21(35)13-15-25(23)37-30(32)40/h2-17,27-28,41H,1H3,(H,36,39)(H,37,40)/t27-,28-,31-,32+,33-/m0/s1
InChIKeyBUFJIYQUAZOTJU-XLZBSUJISA-N
MW599.47 g/mol
LogP5.49
Rot. Bonds4

About CID 139092820

CID 139092820 (PubChem CID 139092820) has the molecular formula C33H24Cl2N2O5 and a molecular weight of 599.47 g/mol.

Molecular Properties

Compound NameCID 139092820
PubChem CID139092820
Molecular FormulaC33H24Cl2N2O5
Molecular Weight599.47 g/mol
Exact Mass598.11
IUPAC Name—
SMILESCO[C@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]1(O)c1ccccc1
InChIInChI=1S/C33H24Cl2N2O5/c1-42-28-31(22-16-20(34)12-14-24(22)36-29(31)39)27(26(38)18-8-4-2-5-9-18)32(33(28,41)19-10-6-3-7-11-19)23-17-21(35)13-15-25(23)37-30(32)40/h2-17,27-28,41H,1H3,(H,36,39)(H,37,40)/t27-,28-,31-,32+,33-/m0/s1
InChIKeyBUFJIYQUAZOTJU-XLZBSUJISA-N
XLogP5.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 139092820?
The IUPAC name of CID 139092820 (CID 139092820) is not available.
What is the SMILES notation for CID 139092820?
The canonical SMILES for CID 139092820 is CO[C@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]1(O)c1ccccc1.
What is the InChIKey of CID 139092820?
The InChIKey is BUFJIYQUAZOTJU-XLZBSUJISA-N. The full InChI is InChI=1S/C33H24Cl2N2O5/c1-42-28-31(22-16-20(34)12-14-24(22)36-29(31)39)27(26(38)18-8-4-2-5-9-18)32(33(28,41)19-10-6-3-7-11-19)23-17-21(35)13-15-25(23)37-30(32)40/h2-17,27-28,41H,1H3,(H,36,39)(H,37,40)/t27-,28-,31-,32+,33-/m0/s1.
What are the key properties of CID 139092820?
CID 139092820 has a molecular weight of 599.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139092820 is sourced from PubChem (CID 139092820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).