2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate

C17H18O4 — CID 139978690

IUPAC2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
SMILESCOC(=O)c1ccccc2cc(C(=O)OC(C)(C)C)cc1-2
InChIInChI=1S/C17H18O4/c1-17(2,3)21-15(18)12-9-11-7-5-6-8-13(14(11)10-12)16(19)20-4/h5-10H,1-4H3
InChIKeyFGAUZVPLRYHHGC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.53
Rot. Bonds2

About 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate (PubChem CID 139978690) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
PubChem CID139978690
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
SMILESCOC(=O)c1ccccc2cc(C(=O)OC(C)(C)C)cc1-2
InChIInChI=1S/C17H18O4/c1-17(2,3)21-15(18)12-9-11-7-5-6-8-13(14(11)10-12)16(19)20-4/h5-10H,1-4H3
InChIKeyFGAUZVPLRYHHGC-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 2-(3-nitrosophenyl)benzoate
CID 11975217
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
CID 71111006
CID 71111006
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
CID 162139404
CID 162139404
tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
CID 174627980

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate (CID 139978690) is 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate is COC(=O)c1ccccc2cc(C(=O)OC(C)(C)C)cc1-2.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate?
The InChIKey is FGAUZVPLRYHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2,3)21-15(18)12-9-11-7-5-6-8-13(14(11)10-12)16(19)20-4/h5-10H,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate is sourced from PubChem (CID 139978690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).