methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate

C22H22O5 — CID 140993292

IUPACmethyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(O)c2cc3c(C)ccc(C)c3o2)cc1
InChIInChI=1S/C22H22O5/c1-13-4-5-14(2)21-17(13)12-20(27-21)19(24)11-10-18(23)15-6-8-16(9-7-15)22(25)26-3/h4-9,12,19,24H,10-11H2,1-3H3
InChIKeyKSSRSXFBINJCKV-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.53
Rot. Bonds6

About methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate

methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate (PubChem CID 140993292) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate
PubChem CID140993292
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namemethyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(O)c2cc3c(C)ccc(C)c3o2)cc1
InChIInChI=1S/C22H22O5/c1-13-4-5-14(2)21-17(13)12-20(27-21)19(24)11-10-18(23)15-6-8-16(9-7-15)22(25)26-3/h4-9,12,19,24H,10-11H2,1-3H3
InChIKeyKSSRSXFBINJCKV-UHFFFAOYSA-N
XLogP4.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate
CID 140993296
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
CID 129406914
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-nonanoylbenzoate
CID 70923237
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947028
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
CID 171858509
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate?
The IUPAC name of methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate (CID 140993292) is methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate?
The canonical SMILES for methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate is COC(=O)c1ccc(C(=O)CCC(O)c2cc3c(C)ccc(C)c3o2)cc1.
What is the InChIKey of methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate?
The InChIKey is KSSRSXFBINJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-13-4-5-14(2)21-17(13)12-20(27-21)19(24)11-10-18(23)15-6-8-16(9-7-15)22(25)26-3/h4-9,12,19,24H,10-11H2,1-3H3.
What are the key properties of methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate?
methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate has a molecular weight of 366.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4,7-dimethyl-1-benzofuran-2-yl)-4-hydroxybutanoyl]benzoate is sourced from PubChem (CID 140993292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).