(2-methyl-1-phenylanthracen-9-yl) benzoate

C28H20O2 — CID 132544904

IUPAC(2-methyl-1-phenylanthracen-9-yl) benzoate
SMILESCc1ccc2cc3ccccc3c(OC(=O)c3ccccc3)c2c1-c1ccccc1
InChIInChI=1S/C28H20O2/c1-19-16-17-23-18-22-14-8-9-15-24(22)27(30-28(29)21-12-6-3-7-13-21)26(23)25(19)20-10-4-2-5-11-20/h2-18H,1H3
InChIKeyKDRWQIKUNHVZHK-UHFFFAOYSA-N
MW388.47 g/mol
LogP7.19
Rot. Bonds3

About (2-methyl-1-phenylanthracen-9-yl) benzoate

(2-methyl-1-phenylanthracen-9-yl) benzoate (PubChem CID 132544904) has the molecular formula C28H20O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2-methyl-1-phenylanthracen-9-yl) benzoate.

Molecular Properties

Compound Name(2-methyl-1-phenylanthracen-9-yl) benzoate
PubChem CID132544904
Molecular FormulaC28H20O2
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name(2-methyl-1-phenylanthracen-9-yl) benzoate
SMILESCc1ccc2cc3ccccc3c(OC(=O)c3ccccc3)c2c1-c1ccccc1
InChIInChI=1S/C28H20O2/c1-19-16-17-23-18-22-14-8-9-15-24(22)27(30-28(29)21-12-6-3-7-13-21)26(23)25(19)20-10-4-2-5-11-20/h2-18H,1H3
InChIKeyKDRWQIKUNHVZHK-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methylnaphthalen-1-yl)phenyl]ethanone
CID 81432897
3-methylaceanthrylene-1,2-dione
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methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293
2-methyl-1-phenyltriphenylene
CID 175828145
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
CID 124780531
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000
3-methyl-2-phenylnaphthalen-1-ol
CID 68536757
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
CID 174705353
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylanthracen-9-yl) benzoate?
The IUPAC name of (2-methyl-1-phenylanthracen-9-yl) benzoate (CID 132544904) is (2-methyl-1-phenylanthracen-9-yl) benzoate.
What is the SMILES notation for (2-methyl-1-phenylanthracen-9-yl) benzoate?
The canonical SMILES for (2-methyl-1-phenylanthracen-9-yl) benzoate is Cc1ccc2cc3ccccc3c(OC(=O)c3ccccc3)c2c1-c1ccccc1.
What is the InChIKey of (2-methyl-1-phenylanthracen-9-yl) benzoate?
The InChIKey is KDRWQIKUNHVZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2/c1-19-16-17-23-18-22-14-8-9-15-24(22)27(30-28(29)21-12-6-3-7-13-21)26(23)25(19)20-10-4-2-5-11-20/h2-18H,1H3.
What are the key properties of (2-methyl-1-phenylanthracen-9-yl) benzoate?
(2-methyl-1-phenylanthracen-9-yl) benzoate has a molecular weight of 388.47 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylanthracen-9-yl) benzoate is sourced from PubChem (CID 132544904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).