CID 90655345

C37H29Cl2N3O3 — CID 90655345

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29Cl2N3O3/c1-2-31(43)42-21-26(20-23-12-16-27(38)17-13-23)34(44)36(22-42)32(24-14-18-28(39)19-15-24)33(25-8-4-3-5-9-25)41-37(36)29-10-6-7-11-30(29)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b26-20+
InChIKeyDXSGFFLMHZSWHH-LHLOQNFPSA-N
MW634.56 g/mol
LogP6.94
Rot. Bonds4

About CID 90655345

CID 90655345 (PubChem CID 90655345) has the molecular formula C37H29Cl2N3O3 and a molecular weight of 634.56 g/mol.

Molecular Properties

Compound NameCID 90655345
PubChem CID90655345
Molecular FormulaC37H29Cl2N3O3
Molecular Weight634.56 g/mol
Exact Mass633.16
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29Cl2N3O3/c1-2-31(43)42-21-26(20-23-12-16-27(38)17-13-23)34(44)36(22-42)32(24-14-18-28(39)19-15-24)33(25-8-4-3-5-9-25)41-37(36)29-10-6-7-11-30(29)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b26-20+
InChIKeyDXSGFFLMHZSWHH-LHLOQNFPSA-N
XLogP6.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90655345?
The IUPAC name of CID 90655345 (CID 90655345) is not available.
What is the SMILES notation for CID 90655345?
The canonical SMILES for CID 90655345 is C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655345?
The InChIKey is DXSGFFLMHZSWHH-LHLOQNFPSA-N. The full InChI is InChI=1S/C37H29Cl2N3O3/c1-2-31(43)42-21-26(20-23-12-16-27(38)17-13-23)34(44)36(22-42)32(24-14-18-28(39)19-15-24)33(25-8-4-3-5-9-25)41-37(36)29-10-6-7-11-30(29)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b26-20+.
What are the key properties of CID 90655345?
CID 90655345 has a molecular weight of 634.56 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655345 is sourced from PubChem (CID 90655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).