methyl 1,3-dibutyl-1H-isochromene-4-carboxylate

C19H26O3 — CID 23248860

IUPACmethyl 1,3-dibutyl-1H-isochromene-4-carboxylate
SMILESCCCCC1=C(C(=O)OC)c2ccccc2C(CCCC)O1
InChIInChI=1S/C19H26O3/c1-4-6-12-16-14-10-8-9-11-15(14)18(19(20)21-3)17(22-16)13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyQAAXDLDOEQBAOQ-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.02
Rot. Bonds7

About methyl 1,3-dibutyl-1H-isochromene-4-carboxylate

methyl 1,3-dibutyl-1H-isochromene-4-carboxylate (PubChem CID 23248860) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl 1,3-dibutyl-1H-isochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dibutyl-1H-isochromene-4-carboxylate
PubChem CID23248860
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl 1,3-dibutyl-1H-isochromene-4-carboxylate
SMILESCCCCC1=C(C(=O)OC)c2ccccc2C(CCCC)O1
InChIInChI=1S/C19H26O3/c1-4-6-12-16-14-10-8-9-11-15(14)18(19(20)21-3)17(22-16)13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyQAAXDLDOEQBAOQ-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-butyl-3H-2-benzofuran-1-imine
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methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate
CID 23248877
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
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3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
CID 132544682
1-butyl-3-oxo-N'-phenyl-1H-2-benzofuran-5-carbohydrazide
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methyl benzoate;pentane
CID 142510193
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CID 175560182

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dibutyl-1H-isochromene-4-carboxylate?
The IUPAC name of methyl 1,3-dibutyl-1H-isochromene-4-carboxylate (CID 23248860) is methyl 1,3-dibutyl-1H-isochromene-4-carboxylate.
What is the SMILES notation for methyl 1,3-dibutyl-1H-isochromene-4-carboxylate?
The canonical SMILES for methyl 1,3-dibutyl-1H-isochromene-4-carboxylate is CCCCC1=C(C(=O)OC)c2ccccc2C(CCCC)O1.
What is the InChIKey of methyl 1,3-dibutyl-1H-isochromene-4-carboxylate?
The InChIKey is QAAXDLDOEQBAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-6-12-16-14-10-8-9-11-15(14)18(19(20)21-3)17(22-16)13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 1,3-dibutyl-1H-isochromene-4-carboxylate?
methyl 1,3-dibutyl-1H-isochromene-4-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dibutyl-1H-isochromene-4-carboxylate is sourced from PubChem (CID 23248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).