CID 1081881

C32H18ClNO7 — CID 1081881

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H18ClNO7/c33-19-14-12-17(13-15-19)30-31(26(35)21-8-1-2-9-22(21)27(31)36)25(18-6-5-7-20(16-18)34(39)40)32(41-30)28(37)23-10-3-4-11-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1
InChIKeyKXBJGCSMHYJCPY-QCDSWUKFSA-N
MW563.95 g/mol
LogP5.99
Rot. Bonds3

About CID 1081881

CID 1081881 (PubChem CID 1081881) has the molecular formula C32H18ClNO7 and a molecular weight of 563.95 g/mol.

Molecular Properties

Compound NameCID 1081881
PubChem CID1081881
Molecular FormulaC32H18ClNO7
Molecular Weight563.95 g/mol
Exact Mass563.08
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H18ClNO7/c33-19-14-12-17(13-15-19)30-31(26(35)21-8-1-2-9-22(21)27(31)36)25(18-6-5-7-20(16-18)34(39)40)32(41-30)28(37)23-10-3-4-11-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1
InChIKeyKXBJGCSMHYJCPY-QCDSWUKFSA-N
XLogP5.99
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', '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 1081881?
The IUPAC name of CID 1081881 (CID 1081881) is not available.
What is the SMILES notation for CID 1081881?
The canonical SMILES for CID 1081881 is O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of CID 1081881?
The InChIKey is KXBJGCSMHYJCPY-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H18ClNO7/c33-19-14-12-17(13-15-19)30-31(26(35)21-8-1-2-9-22(21)27(31)36)25(18-6-5-7-20(16-18)34(39)40)32(41-30)28(37)23-10-3-4-11-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1.
What are the key properties of CID 1081881?
CID 1081881 has a molecular weight of 563.95 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 1081881 is sourced from PubChem (CID 1081881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).