CID 70872037

C37H30Cl2F2N2O3 — CID 70872037

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H30Cl2F2N2O3/c38-25-13-7-12-24(16-25)29-31-33(44)46-32(23-10-5-2-6-11-23)30(22-8-3-1-4-9-22)43(31)36(18-35(19-36,20-40)21-41)37(29)27-15-14-26(39)17-28(27)42-34(37)45/h1-17,29-32H,18-21H2,(H,42,45)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyDPTCUMYYYOOCLT-LDVVUSEQSA-N
MW659.56 g/mol
LogP8.15
Rot. Bonds5

About CID 70872037

CID 70872037 (PubChem CID 70872037) has the molecular formula C37H30Cl2F2N2O3 and a molecular weight of 659.56 g/mol.

Molecular Properties

Compound NameCID 70872037
PubChem CID70872037
Molecular FormulaC37H30Cl2F2N2O3
Molecular Weight659.56 g/mol
Exact Mass658.16
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H30Cl2F2N2O3/c38-25-13-7-12-24(16-25)29-31-33(44)46-32(23-10-5-2-6-11-23)30(22-8-3-1-4-9-22)43(31)36(18-35(19-36,20-40)21-41)37(29)27-15-14-26(39)17-28(27)42-34(37)45/h1-17,29-32H,18-21H2,(H,42,45)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyDPTCUMYYYOOCLT-LDVVUSEQSA-N
XLogP8.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.56
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70872037?
The IUPAC name of CID 70872037 (CID 70872037) is not available.
What is the SMILES notation for CID 70872037?
The canonical SMILES for CID 70872037 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 70872037?
The InChIKey is DPTCUMYYYOOCLT-LDVVUSEQSA-N. The full InChI is InChI=1S/C37H30Cl2F2N2O3/c38-25-13-7-12-24(16-25)29-31-33(44)46-32(23-10-5-2-6-11-23)30(22-8-3-1-4-9-22)43(31)36(18-35(19-36,20-40)21-41)37(29)27-15-14-26(39)17-28(27)42-34(37)45/h1-17,29-32H,18-21H2,(H,42,45)/t29-,30+,31+,32-,37-/m0/s1.
What are the key properties of CID 70872037?
CID 70872037 has a molecular weight of 659.56 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70872037 is sourced from PubChem (CID 70872037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).