2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine

C25H33NO5 — CID 70574040

IUPAC2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
SMILESCC=Cc1cc(OC)c2c(c1)[C@](C)(OC)[C@@H](c1ccc(OCCN(C)C)c(OC)c1)O2
InChIInChI=1S/C25H33NO5/c1-8-9-17-14-19-23(22(15-17)28-6)31-24(25(19,2)29-7)18-10-11-20(21(16-18)27-5)30-13-12-26(3)4/h8-11,14-16,24H,12-13H2,1-7H3/t24-,25+/m1/s1
InChIKeyIKAWDBJESXNONA-RPBOFIJWSA-N
MW427.54 g/mol
LogP4.67
Rot. Bonds9

About 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine

2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine (PubChem CID 70574040) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
PubChem CID70574040
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
SMILESCC=Cc1cc(OC)c2c(c1)[C@](C)(OC)[C@@H](c1ccc(OCCN(C)C)c(OC)c1)O2
InChIInChI=1S/C25H33NO5/c1-8-9-17-14-19-23(22(15-17)28-6)31-24(25(19,2)29-7)18-10-11-20(21(16-18)27-5)30-13-12-26(3)4/h8-11,14-16,24H,12-13H2,1-7H3/t24-,25+/m1/s1
InChIKeyIKAWDBJESXNONA-RPBOFIJWSA-N
XLogP4.67
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 888309
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
N-benzyl-4-(2-methoxy-4-prop-1-enylphenoxy)-N-methylbutan-1-amine
CID 2934924
(2R,6R)-4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]-2,6-dimethylmorpholine
CID 7413033
N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]cyclopentanamine
CID 20833717
(2R,3R)-2-[(3,4-dimethoxyphenyl)methoxy]-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran
CID 163030195
4-[2-(dimethylamino)ethoxy]-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 74312872
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
1-[2-(2-fluorophenoxy)ethyl-methylamino]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol
CID 55436564
2-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methoxymethyl]-2-methyloxirane
CID 88894201
2-(3,4-dimethoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 102353918

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine (CID 70574040) is 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine is CC=Cc1cc(OC)c2c(c1)[C@](C)(OC)[C@@H](c1ccc(OCCN(C)C)c(OC)c1)O2.
What is the InChIKey of 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The InChIKey is IKAWDBJESXNONA-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H33NO5/c1-8-9-17-14-19-23(22(15-17)28-6)31-24(25(19,2)29-7)18-10-11-20(21(16-18)27-5)30-13-12-26(3)4/h8-11,14-16,24H,12-13H2,1-7H3/t24-,25+/m1/s1.
What are the key properties of 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine has a molecular weight of 427.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,3S)-3,7-dimethoxy-3-methyl-5-prop-1-enyl-2H-1-benzofuran-2-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 70574040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).