[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate

C28H22O2 — CID 56837501

IUPAC[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(C)cc2)c2ccc(C)cc2c2cc3ccccc3cc12
InChIInChI=1S/C28H22O2/c1-17-8-11-20(12-9-17)27-23-13-10-18(2)14-24(23)25-15-21-6-4-5-7-22(21)16-26(25)28(27)30-19(3)29/h4-16H,1-3H3
InChIKeyLZLRZAVXPKXOTL-UHFFFAOYSA-N
MW390.48 g/mol
LogP7.36
Rot. Bonds2

About [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate

[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate (PubChem CID 56837501) has the molecular formula C28H22O2 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate
PubChem CID56837501
Molecular FormulaC28H22O2
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Name[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(C)cc2)c2ccc(C)cc2c2cc3ccccc3cc12
InChIInChI=1S/C28H22O2/c1-17-8-11-20(12-9-17)27-23-13-10-18(2)14-24(23)25-15-21-6-4-5-7-22(21)16-26(25)28(27)30-19(3)29/h4-16H,1-3H3
InChIKeyLZLRZAVXPKXOTL-UHFFFAOYSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 57.36
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
CID 18541965
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
2,5-dimethyl-12-phenyltetracene
CID 160669382
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
2-methyl-10-naphthalen-2-yl-9-prop-1-en-2-ylanthracene
CID 143445074
triphenylen-2-yl acetate;hydrochloride
CID 142787711
2-methyl-9-naphthalen-2-yl-10-(3-phenylphenyl)anthracene;2-methyl-10-naphthalen-2-yl-9-(4-phenylphenyl)anthracene
CID 91522286
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
1-(7-methyl-1-phenylnaphthalen-2-yl)ethanone
CID 142221804
(4-methylphenyl) acetate;zinc
CID 159589232

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate?
The IUPAC name of [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate (CID 56837501) is [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate.
What is the SMILES notation for [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate?
The canonical SMILES for [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate is CC(=O)Oc1c(-c2ccc(C)cc2)c2ccc(C)cc2c2cc3ccccc3cc12.
What is the InChIKey of [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate?
The InChIKey is LZLRZAVXPKXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2/c1-17-8-11-20(12-9-17)27-23-13-10-18(2)14-24(23)25-15-21-6-4-5-7-22(21)16-26(25)28(27)30-19(3)29/h4-16H,1-3H3.
What are the key properties of [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate?
[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate is sourced from PubChem (CID 56837501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).