CID 101205928

C33H25ClN2O3 — CID 101205928

IUPAC—
SMILESO=C1Nc2ccccc2[C@]12N1Cc3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21COc2ccccc2C1=O
InChIInChI=1S/C33H25ClN2O3/c34-23-15-13-20(14-16-23)29-27-17-21-7-1-2-8-22(21)18-36(27)33(25-10-4-5-11-26(25)35-31(33)38)32(29)19-39-28-12-6-3-9-24(28)30(32)37/h1-16,27,29H,17-19H2,(H,35,38)/t27-,29-,32-,33-/m0/s1
InChIKeyBZRWEFLFDWXPHF-YHUHDQSOSA-N
MW533.03 g/mol
LogP5.97
Rot. Bonds1

About CID 101205928

CID 101205928 (PubChem CID 101205928) has the molecular formula C33H25ClN2O3 and a molecular weight of 533.03 g/mol.

Molecular Properties

Compound NameCID 101205928
PubChem CID101205928
Molecular FormulaC33H25ClN2O3
Molecular Weight533.03 g/mol
Exact Mass532.16
IUPAC Name—
SMILESO=C1Nc2ccccc2[C@]12N1Cc3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21COc2ccccc2C1=O
InChIInChI=1S/C33H25ClN2O3/c34-23-15-13-20(14-16-23)29-27-17-21-7-1-2-8-22(21)18-36(27)33(25-10-4-5-11-26(25)35-31(33)38)32(29)19-39-28-12-6-3-9-24(28)30(32)37/h1-16,27,29H,17-19H2,(H,35,38)/t27-,29-,32-,33-/m0/s1
InChIKeyBZRWEFLFDWXPHF-YHUHDQSOSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 101205928?
The IUPAC name of CID 101205928 (CID 101205928) is not available.
What is the SMILES notation for CID 101205928?
The canonical SMILES for CID 101205928 is O=C1Nc2ccccc2[C@]12N1Cc3ccccc3C[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21COc2ccccc2C1=O.
What is the InChIKey of CID 101205928?
The InChIKey is BZRWEFLFDWXPHF-YHUHDQSOSA-N. The full InChI is InChI=1S/C33H25ClN2O3/c34-23-15-13-20(14-16-23)29-27-17-21-7-1-2-8-22(21)18-36(27)33(25-10-4-5-11-26(25)35-31(33)38)32(29)19-39-28-12-6-3-9-24(28)30(32)37/h1-16,27,29H,17-19H2,(H,35,38)/t27-,29-,32-,33-/m0/s1.
What are the key properties of CID 101205928?
CID 101205928 has a molecular weight of 533.03 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101205928 is sourced from PubChem (CID 101205928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).