methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate

C26H22O2 — CID 10666598

IUPACmethyl 4-(10b,10c-dimethylpyren-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC3=CC=C4C=CC=C5C=CC(=C2)C3(C)C54C)cc1
InChIInChI=1S/C26H22O2/c1-25-20-5-4-6-21(25)12-14-23-16-19(15-22(13-11-20)26(23,25)2)17-7-9-18(10-8-17)24(27)28-3/h4-16H,1-3H3
InChIKeyFVMIKIVSHDODBP-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.74
Rot. Bonds2

About methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate

methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate (PubChem CID 10666598) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(10b,10c-dimethylpyren-2-yl)benzoate
PubChem CID10666598
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Namemethyl 4-(10b,10c-dimethylpyren-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC3=CC=C4C=CC=C5C=CC(=C2)C3(C)C54C)cc1
InChIInChI=1S/C26H22O2/c1-25-20-5-4-6-21(25)12-14-23-16-19(15-22(13-11-20)26(23,25)2)17-7-9-18(10-8-17)24(27)28-3/h4-16H,1-3H3
InChIKeyFVMIKIVSHDODBP-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
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dimethyl benzene-1,4-dicarboxylate;urea
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CID 12827002
methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate
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1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
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CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate?
The IUPAC name of methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate (CID 10666598) is methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate.
What is the SMILES notation for methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate?
The canonical SMILES for methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate is COC(=O)c1ccc(C2=CC3=CC=C4C=CC=C5C=CC(=C2)C3(C)C54C)cc1.
What is the InChIKey of methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate?
The InChIKey is FVMIKIVSHDODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c1-25-20-5-4-6-21(25)12-14-23-16-19(15-22(13-11-20)26(23,25)2)17-7-9-18(10-8-17)24(27)28-3/h4-16H,1-3H3.
What are the key properties of methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate?
methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate has a molecular weight of 366.46 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10b,10c-dimethylpyren-2-yl)benzoate is sourced from PubChem (CID 10666598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).