benzoyl benzoate;1,2,3,6-tetrahydrochrysene

C32H26O3 — CID 174591475

IUPACbenzoyl benzoate;1,2,3,6-tetrahydrochrysene
SMILESC1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16.C14H10O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1,3,5,7-8,10-12H,2,4,6,9H2;1-10H
InChIKeyNVLIDNQJLRNOCD-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.49
Rot. Bonds2

About benzoyl benzoate;1,2,3,6-tetrahydrochrysene

benzoyl benzoate;1,2,3,6-tetrahydrochrysene (PubChem CID 174591475) has the molecular formula C32H26O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzoyl benzoate;1,2,3,6-tetrahydrochrysene.

Molecular Properties

Compound Namebenzoyl benzoate;1,2,3,6-tetrahydrochrysene
PubChem CID174591475
Molecular FormulaC32H26O3
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Namebenzoyl benzoate;1,2,3,6-tetrahydrochrysene
SMILESC1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16.C14H10O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1,3,5,7-8,10-12H,2,4,6,9H2;1-10H
InChIKeyNVLIDNQJLRNOCD-UHFFFAOYSA-N
XLogP5.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;1,2,3,6-tetrahydrochrysene?
The IUPAC name of benzoyl benzoate;1,2,3,6-tetrahydrochrysene (CID 174591475) is benzoyl benzoate;1,2,3,6-tetrahydrochrysene.
What is the SMILES notation for benzoyl benzoate;1,2,3,6-tetrahydrochrysene?
The canonical SMILES for benzoyl benzoate;1,2,3,6-tetrahydrochrysene is C1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;1,2,3,6-tetrahydrochrysene?
The InChIKey is NVLIDNQJLRNOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C14H10O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1,3,5,7-8,10-12H,2,4,6,9H2;1-10H.
What are the key properties of benzoyl benzoate;1,2,3,6-tetrahydrochrysene?
benzoyl benzoate;1,2,3,6-tetrahydrochrysene has a molecular weight of 458.56 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;1,2,3,6-tetrahydrochrysene is sourced from PubChem (CID 174591475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).