CID 123160933

C40H43ClN2O6 — CID 123160933

IUPAC—
SMILESCc1ccc(C=CC(=O)N2CC(CCl)c3c2cc(NC(=O)OC2CCCC4(C2)OOC2(O4)C4CC5CC(C4)CC2C5)c2ccccc32)cc1
InChIInChI=1S/C40H43ClN2O6/c1-24-8-10-25(11-9-24)12-13-36(44)43-23-28(22-41)37-33-7-3-2-6-32(33)34(20-35(37)43)42-38(45)46-31-5-4-14-39(21-31)47-40(49-48-39)29-16-26-15-27(18-29)19-30(40)17-26/h2-3,6-13,20,26-31H,4-5,14-19,21-23H2,1H3,(H,42,45)
InChIKeyIZHAXVCESGCVTH-UHFFFAOYSA-N
MW683.25 g/mol
LogP8.85
Rot. Bonds5

About CID 123160933

CID 123160933 (PubChem CID 123160933) has the molecular formula C40H43ClN2O6 and a molecular weight of 683.25 g/mol.

Molecular Properties

Compound NameCID 123160933
PubChem CID123160933
Molecular FormulaC40H43ClN2O6
Molecular Weight683.25 g/mol
Exact Mass682.28
IUPAC Name—
SMILESCc1ccc(C=CC(=O)N2CC(CCl)c3c2cc(NC(=O)OC2CCCC4(C2)OOC2(O4)C4CC5CC(C4)CC2C5)c2ccccc32)cc1
InChIInChI=1S/C40H43ClN2O6/c1-24-8-10-25(11-9-24)12-13-36(44)43-23-28(22-41)37-33-7-3-2-6-32(33)34(20-35(37)43)42-38(45)46-31-5-4-14-39(21-31)47-40(49-48-39)29-16-26-15-27(18-29)19-30(40)17-26/h2-3,6-13,20,26-31H,4-5,14-19,21-23H2,1H3,(H,42,45)
InChIKeyIZHAXVCESGCVTH-UHFFFAOYSA-N
XLogP8.85
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.25
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123160933?
The IUPAC name of CID 123160933 (CID 123160933) is not available.
What is the SMILES notation for CID 123160933?
The canonical SMILES for CID 123160933 is Cc1ccc(C=CC(=O)N2CC(CCl)c3c2cc(NC(=O)OC2CCCC4(C2)OOC2(O4)C4CC5CC(C4)CC2C5)c2ccccc32)cc1.
What is the InChIKey of CID 123160933?
The InChIKey is IZHAXVCESGCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN2O6/c1-24-8-10-25(11-9-24)12-13-36(44)43-23-28(22-41)37-33-7-3-2-6-32(33)34(20-35(37)43)42-38(45)46-31-5-4-14-39(21-31)47-40(49-48-39)29-16-26-15-27(18-29)19-30(40)17-26/h2-3,6-13,20,26-31H,4-5,14-19,21-23H2,1H3,(H,42,45).
What are the key properties of CID 123160933?
CID 123160933 has a molecular weight of 683.25 g/mol, XLogP of 8.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123160933 is sourced from PubChem (CID 123160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).