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

C23H30N2O4 — CID 23114002

IUPAC1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
SMILESCOc1c(C)c(NC(=O)NCCO)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-13(2)16-6-8-17(9-7-16)18-12-29-22-19(18)14(3)20(15(4)21(22)28-5)25-23(27)24-10-11-26/h6-9,13,18,26H,10-12H2,1-5H3,(H2,24,25,27)
InChIKeyOWJGTPHHAWINJE-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.07
Rot. Bonds6

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

1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea (PubChem CID 23114002) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
PubChem CID23114002
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
SMILESCOc1c(C)c(NC(=O)NCCO)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-13(2)16-6-8-17(9-7-16)18-12-29-22-19(18)14(3)20(15(4)21(22)28-5)25-23(27)24-10-11-26/h6-9,13,18,26H,10-12H2,1-5H3,(H2,24,25,27)
InChIKeyOWJGTPHHAWINJE-UHFFFAOYSA-N
XLogP4.07
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea (CID 23114002) is 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea is COc1c(C)c(NC(=O)NCCO)c(C)c2c1OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The InChIKey is OWJGTPHHAWINJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-13(2)16-6-8-17(9-7-16)18-12-29-22-19(18)14(3)20(15(4)21(22)28-5)25-23(27)24-10-11-26/h6-9,13,18,26H,10-12H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea has a molecular weight of 398.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea is sourced from PubChem (CID 23114002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).