[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid

C21H25NO4 — CID 23113900

IUPAC[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
SMILESCOc1c(C)c(NC(=O)O)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-11(2)14-6-8-15(9-7-14)16-10-26-20-17(16)12(3)18(22-21(23)24)13(4)19(20)25-5/h6-9,11,16,22H,10H2,1-5H3,(H,23,24)
InChIKeyZBPYQBNZHDYUBG-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.05
Rot. Bonds4

About [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid

[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid (PubChem CID 23113900) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid.

Molecular Properties

Compound Name[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
PubChem CID23113900
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
SMILESCOc1c(C)c(NC(=O)O)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-11(2)14-6-8-15(9-7-14)16-10-26-20-17(16)12(3)18(22-21(23)24)13(4)19(20)25-5/h6-9,11,16,22H,10H2,1-5H3,(H,23,24)
InChIKeyZBPYQBNZHDYUBG-UHFFFAOYSA-N
XLogP5.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid?
The IUPAC name of [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid (CID 23113900) is [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid.
What is the SMILES notation for [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid?
The canonical SMILES for [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid is COc1c(C)c(NC(=O)O)c(C)c2c1OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid?
The InChIKey is ZBPYQBNZHDYUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-11(2)14-6-8-15(9-7-14)16-10-26-20-17(16)12(3)18(22-21(23)24)13(4)19(20)25-5/h6-9,11,16,22H,10H2,1-5H3,(H,23,24).
What are the key properties of [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid?
[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid has a molecular weight of 355.43 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid is sourced from PubChem (CID 23113900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).