methyl 2-tetracen-5-ylbenzoate

C26H18O2 — CID 86720844

IUPACmethyl 2-tetracen-5-ylbenzoate
SMILESCOC(=O)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12
InChIInChI=1S/C26H18O2/c1-28-26(27)23-13-7-6-12-22(23)25-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-24(20)25/h2-16H,1H3
InChIKeyHFCVNOIRDLAULT-UHFFFAOYSA-N
MW362.43 g/mol
LogP6.60
Rot. Bonds2

About methyl 2-tetracen-5-ylbenzoate

methyl 2-tetracen-5-ylbenzoate (PubChem CID 86720844) has the molecular formula C26H18O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-tetracen-5-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-tetracen-5-ylbenzoate
PubChem CID86720844
Molecular FormulaC26H18O2
Molecular Weight362.43 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-tetracen-5-ylbenzoate
SMILESCOC(=O)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12
InChIInChI=1S/C26H18O2/c1-28-26(27)23-13-7-6-12-22(23)25-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-24(20)25/h2-16H,1H3
InChIKeyHFCVNOIRDLAULT-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
dimethyl 1-naphthalen-1-ylnaphthalene-2,3-dicarboxylate
CID 139645771
1-tetracen-5-yltetracene
CID 91610936
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
3-methyl-2-tetracen-5-ylbenzoic acid
CID 90199258
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-tetracen-5-ylbenzoate?
The IUPAC name of methyl 2-tetracen-5-ylbenzoate (CID 86720844) is methyl 2-tetracen-5-ylbenzoate.
What is the SMILES notation for methyl 2-tetracen-5-ylbenzoate?
The canonical SMILES for methyl 2-tetracen-5-ylbenzoate is COC(=O)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12.
What is the InChIKey of methyl 2-tetracen-5-ylbenzoate?
The InChIKey is HFCVNOIRDLAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2/c1-28-26(27)23-13-7-6-12-22(23)25-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-24(20)25/h2-16H,1H3.
What are the key properties of methyl 2-tetracen-5-ylbenzoate?
methyl 2-tetracen-5-ylbenzoate has a molecular weight of 362.43 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tetracen-5-ylbenzoate is sourced from PubChem (CID 86720844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).