CID 71499890

C37H30Cl2N2O3 — CID 71499890

IUPAC—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@]2(CN(Cc3ccccc3)C/C(=C\c3ccc(Cl)cc3)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C37H30Cl2N2O3/c1-40-22-32(26-13-17-29(39)18-14-26)36(37(40)34(43)30-9-5-6-10-31(30)35(37)44)23-41(20-25-7-3-2-4-8-25)21-27(33(36)42)19-24-11-15-28(38)16-12-24/h2-19,32H,20-23H2,1H3/b27-19+/t32-,36+/m1/s1
InChIKeyTVLQSCUIOJTOER-ZSEXTJOPSA-N
MW621.56 g/mol
LogP7.00
Rot. Bonds4

About CID 71499890

CID 71499890 (PubChem CID 71499890) has the molecular formula C37H30Cl2N2O3 and a molecular weight of 621.56 g/mol.

Molecular Properties

Compound NameCID 71499890
PubChem CID71499890
Molecular FormulaC37H30Cl2N2O3
Molecular Weight621.56 g/mol
Exact Mass620.16
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@]2(CN(Cc3ccccc3)C/C(=C\c3ccc(Cl)cc3)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C37H30Cl2N2O3/c1-40-22-32(26-13-17-29(39)18-14-26)36(37(40)34(43)30-9-5-6-10-31(30)35(37)44)23-41(20-25-7-3-2-4-8-25)21-27(33(36)42)19-24-11-15-28(38)16-12-24/h2-19,32H,20-23H2,1H3/b27-19+/t32-,36+/m1/s1
InChIKeyTVLQSCUIOJTOER-ZSEXTJOPSA-N
XLogP7.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71499890?
The IUPAC name of CID 71499890 (CID 71499890) is not available.
What is the SMILES notation for CID 71499890?
The canonical SMILES for CID 71499890 is CN1C[C@H](c2ccc(Cl)cc2)[C@]2(CN(Cc3ccccc3)C/C(=C\c3ccc(Cl)cc3)C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 71499890?
The InChIKey is TVLQSCUIOJTOER-ZSEXTJOPSA-N. The full InChI is InChI=1S/C37H30Cl2N2O3/c1-40-22-32(26-13-17-29(39)18-14-26)36(37(40)34(43)30-9-5-6-10-31(30)35(37)44)23-41(20-25-7-3-2-4-8-25)21-27(33(36)42)19-24-11-15-28(38)16-12-24/h2-19,32H,20-23H2,1H3/b27-19+/t32-,36+/m1/s1.
What are the key properties of CID 71499890?
CID 71499890 has a molecular weight of 621.56 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71499890 is sourced from PubChem (CID 71499890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).