1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea

C24H32N2O3 — CID 11749834

IUPAC1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
SMILESCc1c(C)c2c(c(C)c1NC(=O)NCCCO)C(c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C24H32N2O3/c1-14(2)18-7-9-19(10-8-18)20-13-29-23-16(4)15(3)22(17(5)21(20)23)26-24(28)25-11-6-12-27/h7-10,14,20,27H,6,11-13H2,1-5H3,(H2,25,26,28)
InChIKeyYOWOAEFAYUWMSS-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.76
Rot. Bonds6

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

1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea (PubChem CID 11749834) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
PubChem CID11749834
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea
SMILESCc1c(C)c2c(c(C)c1NC(=O)NCCCO)C(c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C24H32N2O3/c1-14(2)18-7-9-19(10-8-18)20-13-29-23-16(4)15(3)22(17(5)21(20)23)26-24(28)25-11-6-12-27/h7-10,14,20,27H,6,11-13H2,1-5H3,(H2,25,26,28)
InChIKeyYOWOAEFAYUWMSS-UHFFFAOYSA-N
XLogP4.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea (CID 11749834) is 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea is Cc1c(C)c2c(c(C)c1NC(=O)NCCCO)C(c1ccc(C(C)C)cc1)CO2.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
The InChIKey is YOWOAEFAYUWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-14(2)18-7-9-19(10-8-18)20-13-29-23-16(4)15(3)22(17(5)21(20)23)26-24(28)25-11-6-12-27/h7-10,14,20,27H,6,11-13H2,1-5H3,(H2,25,26,28).
What are the key properties of 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea?
1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea has a molecular weight of 396.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]urea is sourced from PubChem (CID 11749834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).