CID 90655339

C39H35N3O5 — CID 90655339

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)C2(C1)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C39H35N3O5/c1-4-33(43)42-23-27(22-26-16-8-12-20-31(26)46-2)36(44)38(24-42)34(28-17-9-13-21-32(28)47-3)35(25-14-6-5-7-15-25)41-39(38)29-18-10-11-19-30(29)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b27-22+
InChIKeyZEHIRYNFPGYZQO-HPNDGRJYSA-N
MW625.73 g/mol
LogP5.65
Rot. Bonds6

About CID 90655339

CID 90655339 (PubChem CID 90655339) has the molecular formula C39H35N3O5 and a molecular weight of 625.73 g/mol.

Molecular Properties

Compound NameCID 90655339
PubChem CID90655339
Molecular FormulaC39H35N3O5
Molecular Weight625.73 g/mol
Exact Mass625.26
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)C2(C1)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C39H35N3O5/c1-4-33(43)42-23-27(22-26-16-8-12-20-31(26)46-2)36(44)38(24-42)34(28-17-9-13-21-32(28)47-3)35(25-14-6-5-7-15-25)41-39(38)29-18-10-11-19-30(29)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b27-22+
InChIKeyZEHIRYNFPGYZQO-HPNDGRJYSA-N
XLogP5.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 90655339?
The IUPAC name of CID 90655339 (CID 90655339) is not available.
What is the SMILES notation for CID 90655339?
The canonical SMILES for CID 90655339 is C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)C2(C1)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655339?
The InChIKey is ZEHIRYNFPGYZQO-HPNDGRJYSA-N. The full InChI is InChI=1S/C39H35N3O5/c1-4-33(43)42-23-27(22-26-16-8-12-20-31(26)46-2)36(44)38(24-42)34(28-17-9-13-21-32(28)47-3)35(25-14-6-5-7-15-25)41-39(38)29-18-10-11-19-30(29)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b27-22+.
What are the key properties of CID 90655339?
CID 90655339 has a molecular weight of 625.73 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655339 is sourced from PubChem (CID 90655339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).