2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C30H35NO7S — CID 121471787

IUPAC2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)CO3)c1
InChIInChI=1S/C30H35NO7S/c1-4-21-13-25(36-10-7-11-39(3,34)35)14-22(5-2)30(21)23-9-6-8-20(12-23)18-38-28-16-27-26(17-31-28)24(19-37-27)15-29(32)33/h6,8-9,12-14,16-17,24H,4-5,7,10-11,15,18-19H2,1-3H3,(H,32,33)
InChIKeyQNORXLJRLWYMFJ-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.22
Rot. Bonds13

About 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 121471787) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
PubChem CID121471787
Molecular FormulaC30H35NO7S
Molecular Weight553.68 g/mol
Exact Mass553.21
IUPAC Name2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)CO3)c1
InChIInChI=1S/C30H35NO7S/c1-4-21-13-25(36-10-7-11-39(3,34)35)14-22(5-2)30(21)23-9-6-8-20(12-23)18-38-28-16-27-26(17-31-28)24(19-37-27)15-29(32)33/h6,8-9,12-14,16-17,24H,4-5,7,10-11,15,18-19H2,1-3H3,(H,32,33)
InChIKeyQNORXLJRLWYMFJ-UHFFFAOYSA-N
XLogP5.22
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 121471787) is 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)CO3)c1.
What is the InChIKey of 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The InChIKey is QNORXLJRLWYMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-4-21-13-25(36-10-7-11-39(3,34)35)14-22(5-2)30(21)23-9-6-8-20(12-23)18-38-28-16-27-26(17-31-28)24(19-37-27)15-29(32)33/h6,8-9,12-14,16-17,24H,4-5,7,10-11,15,18-19H2,1-3H3,(H,32,33).
What are the key properties of 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 553.68 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 121471787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).