CID 44583311

C39H29Cl2NO2 — CID 44583311

IUPAC—
SMILESO=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C39H29Cl2NO2/c40-31-20-6-4-13-26(31)23-27-16-10-22-38(36(27)43)34(28-17-5-7-21-32(28)41)35(25-11-2-1-3-12-25)42-39(38)30-19-9-15-24-14-8-18-29(33(24)30)37(39)44/h1-9,11-15,17-21,23,34-35,42H,10,16,22H2/b27-23+/t34-,35-,38-,39-/m0/s1
InChIKeyMTIGDRNTDVVTCC-AEFWWWAKSA-N
MW614.57 g/mol
LogP9.49
Rot. Bonds3

About CID 44583311

CID 44583311 (PubChem CID 44583311) has the molecular formula C39H29Cl2NO2 and a molecular weight of 614.57 g/mol.

Molecular Properties

Compound NameCID 44583311
PubChem CID44583311
Molecular FormulaC39H29Cl2NO2
Molecular Weight614.57 g/mol
Exact Mass613.16
IUPAC Name—
SMILESO=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C39H29Cl2NO2/c40-31-20-6-4-13-26(31)23-27-16-10-22-38(36(27)43)34(28-17-5-7-21-32(28)41)35(25-11-2-1-3-12-25)42-39(38)30-19-9-15-24-14-8-18-29(33(24)30)37(39)44/h1-9,11-15,17-21,23,34-35,42H,10,16,22H2/b27-23+/t34-,35-,38-,39-/m0/s1
InChIKeyMTIGDRNTDVVTCC-AEFWWWAKSA-N
XLogP9.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 44583311?
The IUPAC name of CID 44583311 (CID 44583311) is not available.
What is the SMILES notation for CID 44583311?
The canonical SMILES for CID 44583311 is O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O.
What is the InChIKey of CID 44583311?
The InChIKey is MTIGDRNTDVVTCC-AEFWWWAKSA-N. The full InChI is InChI=1S/C39H29Cl2NO2/c40-31-20-6-4-13-26(31)23-27-16-10-22-38(36(27)43)34(28-17-5-7-21-32(28)41)35(25-11-2-1-3-12-25)42-39(38)30-19-9-15-24-14-8-18-29(33(24)30)37(39)44/h1-9,11-15,17-21,23,34-35,42H,10,16,22H2/b27-23+/t34-,35-,38-,39-/m0/s1.
What are the key properties of CID 44583311?
CID 44583311 has a molecular weight of 614.57 g/mol, XLogP of 9.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44583311 is sourced from PubChem (CID 44583311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).