CID 163156349

C32H20NO7- — CID 163156349

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(N([O-])O)cc1
InChIInChI=1S/C32H20NO7/c34-26-21-10-4-5-11-22(21)27(35)31(26)25(18-14-16-20(17-15-18)33(38)39)32(40-30(31)19-8-2-1-3-9-19)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30,38H/q-1/t25-,30+/m1/s1
InChIKeyVCABJCPWCSJXRZ-RNAHPLFWSA-N
MW530.51 g/mol
LogP5.12
Rot. Bonds3

About CID 163156349

CID 163156349 (PubChem CID 163156349) has the molecular formula C32H20NO7- and a molecular weight of 530.51 g/mol.

Molecular Properties

Compound NameCID 163156349
PubChem CID163156349
Molecular FormulaC32H20NO7-
Molecular Weight530.51 g/mol
Exact Mass530.12
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(N([O-])O)cc1
InChIInChI=1S/C32H20NO7/c34-26-21-10-4-5-11-22(21)27(35)31(26)25(18-14-16-20(17-15-18)33(38)39)32(40-30(31)19-8-2-1-3-9-19)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30,38H/q-1/t25-,30+/m1/s1
InChIKeyVCABJCPWCSJXRZ-RNAHPLFWSA-N
XLogP5.12
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163156349?
The IUPAC name of CID 163156349 (CID 163156349) is not available.
What is the SMILES notation for CID 163156349?
The canonical SMILES for CID 163156349 is O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(N([O-])O)cc1.
What is the InChIKey of CID 163156349?
The InChIKey is VCABJCPWCSJXRZ-RNAHPLFWSA-N. The full InChI is InChI=1S/C32H20NO7/c34-26-21-10-4-5-11-22(21)27(35)31(26)25(18-14-16-20(17-15-18)33(38)39)32(40-30(31)19-8-2-1-3-9-19)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30,38H/q-1/t25-,30+/m1/s1.
What are the key properties of CID 163156349?
CID 163156349 has a molecular weight of 530.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163156349 is sourced from PubChem (CID 163156349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).