CID 73352749

C37H30Cl4N2O2 — CID 73352749

IUPAC—
SMILESCN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H30Cl4N2O2/c1-42-19-23(16-22-11-12-24(38)17-29(22)40)34(44)36(20-42)33(26-14-13-25(39)18-30(26)41)31-10-2-3-15-43(31)37(36)28-9-5-7-21-6-4-8-27(32(21)28)35(37)45/h4-9,11-14,16-18,31,33H,2-3,10,15,19-20H2,1H3/b23-16+/t31-,33-,36-,37-/m0/s1
InChIKeyAOSMXMQXMNTPTA-DEULAIJSSA-N
MW676.47 g/mol
LogP9.08
Rot. Bonds2

About CID 73352749

CID 73352749 (PubChem CID 73352749) has the molecular formula C37H30Cl4N2O2 and a molecular weight of 676.47 g/mol.

Molecular Properties

Compound NameCID 73352749
PubChem CID73352749
Molecular FormulaC37H30Cl4N2O2
Molecular Weight676.47 g/mol
Exact Mass674.11
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H30Cl4N2O2/c1-42-19-23(16-22-11-12-24(38)17-29(22)40)34(44)36(20-42)33(26-14-13-25(39)18-30(26)41)31-10-2-3-15-43(31)37(36)28-9-5-7-21-6-4-8-27(32(21)28)35(37)45/h4-9,11-14,16-18,31,33H,2-3,10,15,19-20H2,1H3/b23-16+/t31-,33-,36-,37-/m0/s1
InChIKeyAOSMXMQXMNTPTA-DEULAIJSSA-N
XLogP9.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.47
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 73352749?
The IUPAC name of CID 73352749 (CID 73352749) is not available.
What is the SMILES notation for CID 73352749?
The canonical SMILES for CID 73352749 is CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73352749?
The InChIKey is AOSMXMQXMNTPTA-DEULAIJSSA-N. The full InChI is InChI=1S/C37H30Cl4N2O2/c1-42-19-23(16-22-11-12-24(38)17-29(22)40)34(44)36(20-42)33(26-14-13-25(39)18-30(26)41)31-10-2-3-15-43(31)37(36)28-9-5-7-21-6-4-8-27(32(21)28)35(37)45/h4-9,11-14,16-18,31,33H,2-3,10,15,19-20H2,1H3/b23-16+/t31-,33-,36-,37-/m0/s1.
What are the key properties of CID 73352749?
CID 73352749 has a molecular weight of 676.47 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73352749 is sourced from PubChem (CID 73352749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).