CID 134944070

C28H17O4 — CID 134944070

IUPAC—
SMILES[O]O[C@]12c3ccccc3O[C@@]1(c1ccccc1)c1ccccc1-c1oc3ccccc3c12
InChIInChI=1S/C28H17O4/c29-32-28-22-15-7-9-17-24(22)31-27(28,18-10-2-1-3-11-18)21-14-6-4-12-19(21)26-25(28)20-13-5-8-16-23(20)30-26/h1-17H/t27-,28-/m0/s1
InChIKeyBFBNUDLPKLVAQX-NSOVKSMOSA-N
MW417.44 g/mol
LogP6.36
Rot. Bonds2

About CID 134944070

CID 134944070 (PubChem CID 134944070) has the molecular formula C28H17O4 and a molecular weight of 417.44 g/mol.

Molecular Properties

Compound NameCID 134944070
PubChem CID134944070
Molecular FormulaC28H17O4
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name—
SMILES[O]O[C@]12c3ccccc3O[C@@]1(c1ccccc1)c1ccccc1-c1oc3ccccc3c12
InChIInChI=1S/C28H17O4/c29-32-28-22-15-7-9-17-24(22)31-27(28,18-10-2-1-3-11-18)21-14-6-4-12-19(21)26-25(28)20-13-5-8-16-23(20)30-26/h1-17H/t27-,28-/m0/s1
InChIKeyBFBNUDLPKLVAQX-NSOVKSMOSA-N
XLogP6.36
TPSA51.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134944070?
The IUPAC name of CID 134944070 (CID 134944070) is not available.
What is the SMILES notation for CID 134944070?
The canonical SMILES for CID 134944070 is [O]O[C@]12c3ccccc3O[C@@]1(c1ccccc1)c1ccccc1-c1oc3ccccc3c12.
What is the InChIKey of CID 134944070?
The InChIKey is BFBNUDLPKLVAQX-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H17O4/c29-32-28-22-15-7-9-17-24(22)31-27(28,18-10-2-1-3-11-18)21-14-6-4-12-19(21)26-25(28)20-13-5-8-16-23(20)30-26/h1-17H/t27-,28-/m0/s1.
What are the key properties of CID 134944070?
CID 134944070 has a molecular weight of 417.44 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134944070 is sourced from PubChem (CID 134944070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).