2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H35NO5 — CID 118054473

IUPAC2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(NCC2CCOCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H35NO5/c1-20-12-26(32-17-22-8-10-35-11-9-22)13-21(2)31(20)24-5-3-4-23(14-24)18-36-27-6-7-28-25(15-30(33)34)19-37-29(28)16-27/h3-7,12-14,16,22,25,32H,8-11,15,17-19H2,1-2H3,(H,33,34)
InChIKeyBFWWIRFWOYFNNM-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.34
Rot. Bonds9

About 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118054473) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID118054473
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(NCC2CCOCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H35NO5/c1-20-12-26(32-17-22-8-10-35-11-9-22)13-21(2)31(20)24-5-3-4-23(14-24)18-36-27-6-7-28-25(15-30(33)34)19-37-29(28)16-27/h3-7,12-14,16,22,25,32H,8-11,15,17-19H2,1-2H3,(H,33,34)
InChIKeyBFWWIRFWOYFNNM-UHFFFAOYSA-N
XLogP6.34
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118054473) is 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(NCC2CCOCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BFWWIRFWOYFNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-20-12-26(32-17-22-8-10-35-11-9-22)13-21(2)31(20)24-5-3-4-23(14-24)18-36-27-6-7-28-25(15-30(33)34)19-37-29(28)16-27/h3-7,12-14,16,22,25,32H,8-11,15,17-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 501.62 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118054473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).