benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene

C33H28O3 — CID 174434035

IUPACbenzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2c1ccc1c2ccc2ccccc21.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18.C14H10O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2-3,6-7,9-13H,4-5,8H2,1H3;1-10H
InChIKeyZNFVIXSOBMUBBA-UHFFFAOYSA-N
MW472.58 g/mol
LogP8.12
Rot. Bonds2

About benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene

benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene (PubChem CID 174434035) has the molecular formula C33H28O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namebenzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
PubChem CID174434035
Molecular FormulaC33H28O3
Molecular Weight472.58 g/mol
Exact Mass472.20
IUPAC Namebenzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2c1ccc1c2ccc2ccccc21.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18.C14H10O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2-3,6-7,9-13H,4-5,8H2,1H3;1-10H
InChIKeyZNFVIXSOBMUBBA-UHFFFAOYSA-N
XLogP8.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene (CID 174434035) is benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene is CC1CCCc2c1ccc1c2ccc2ccccc21.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene?
The InChIKey is ZNFVIXSOBMUBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18.C14H10O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2-3,6-7,9-13H,4-5,8H2,1H3;1-10H.
What are the key properties of benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene?
benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene has a molecular weight of 472.58 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174434035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).