CID 101429521

C31H22ClNO2 — CID 101429521

IUPAC—
SMILESCN1C[C@H](c2ccc(Cl)cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H22ClNO2/c1-33-18-27(19-14-16-20(32)17-15-19)30(31(33)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyMZMBGVVLQRINJP-HHHXNRCGSA-N
MW475.98 g/mol
LogP6.15
Rot. Bonds1

About CID 101429521

CID 101429521 (PubChem CID 101429521) has the molecular formula C31H22ClNO2 and a molecular weight of 475.98 g/mol.

Molecular Properties

Compound NameCID 101429521
PubChem CID101429521
Molecular FormulaC31H22ClNO2
Molecular Weight475.98 g/mol
Exact Mass475.13
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Cl)cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H22ClNO2/c1-33-18-27(19-14-16-20(32)17-15-19)30(31(33)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyMZMBGVVLQRINJP-HHHXNRCGSA-N
XLogP6.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101429521?
The IUPAC name of CID 101429521 (CID 101429521) is not available.
What is the SMILES notation for CID 101429521?
The canonical SMILES for CID 101429521 is CN1C[C@H](c2ccc(Cl)cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 101429521?
The InChIKey is MZMBGVVLQRINJP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H22ClNO2/c1-33-18-27(19-14-16-20(32)17-15-19)30(31(33)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1.
What are the key properties of CID 101429521?
CID 101429521 has a molecular weight of 475.98 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101429521 is sourced from PubChem (CID 101429521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).