1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea

C20H26N2O4 — CID 47048314

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
SMILESCOc1cc(CNC(=O)NC2CC(C)(C)Cc3oc(C)cc32)ccc1O
InChIInChI=1S/C20H26N2O4/c1-12-7-14-15(9-20(2,3)10-18(14)26-12)22-19(24)21-11-13-5-6-16(23)17(8-13)25-4/h5-8,15,23H,9-11H2,1-4H3,(H2,21,22,24)
InChIKeyHQLBLTLAXDMTIY-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.82
Rot. Bonds4

About 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea

1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea (PubChem CID 47048314) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
PubChem CID47048314
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
SMILESCOc1cc(CNC(=O)NC2CC(C)(C)Cc3oc(C)cc32)ccc1O
InChIInChI=1S/C20H26N2O4/c1-12-7-14-15(9-20(2,3)10-18(14)26-12)22-19(24)21-11-13-5-6-16(23)17(8-13)25-4/h5-8,15,23H,9-11H2,1-4H3,(H2,21,22,24)
InChIKeyHQLBLTLAXDMTIY-UHFFFAOYSA-N
XLogP3.82
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
CID 51958779
3,4,5-trimethoxy-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55782557
3-fluoro-4-methoxy-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 47047556
2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 46887832
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylcyclopropyl)urea
CID 10086865
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 94004654
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 106853310

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea (CID 47048314) is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea is COc1cc(CNC(=O)NC2CC(C)(C)Cc3oc(C)cc32)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The InChIKey is HQLBLTLAXDMTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-7-14-15(9-20(2,3)10-18(14)26-12)22-19(24)21-11-13-5-6-16(23)17(8-13)25-4/h5-8,15,23H,9-11H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea has a molecular weight of 358.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea is sourced from PubChem (CID 47048314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).