(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H30FNO5 — CID 134138870

IUPAC(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1cc(OCCC(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2C(C(=O)O)[C@@H]2C3)c1
InChIInChI=1S/C29H30FNO5/c1-15-8-21(35-7-6-17(3)32)9-16(2)26(15)18-4-5-24(30)20(10-18)14-36-25-12-19-11-22-27(23(19)13-31-25)28(22)29(33)34/h4-5,8-10,12-13,17,22,27-28,32H,6-7,11,14H2,1-3H3,(H,33,34)/t17?,22-,27-,28?/m1/s1
InChIKeyMZGKJBGXGMABJL-ZINOHTFKSA-N
MW491.56 g/mol
LogP5.20
Rot. Bonds9

About (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 134138870) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID134138870
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1cc(OCCC(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2C(C(=O)O)[C@@H]2C3)c1
InChIInChI=1S/C29H30FNO5/c1-15-8-21(35-7-6-17(3)32)9-16(2)26(15)18-4-5-24(30)20(10-18)14-36-25-12-19-11-22-27(23(19)13-31-25)28(22)29(33)34/h4-5,8-10,12-13,17,22,27-28,32H,6-7,11,14H2,1-3H3,(H,33,34)/t17?,22-,27-,28?/m1/s1
InChIKeyMZGKJBGXGMABJL-ZINOHTFKSA-N
XLogP5.20
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 134138870) is (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is Cc1cc(OCCC(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2C(C(=O)O)[C@@H]2C3)c1.
What is the InChIKey of (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is MZGKJBGXGMABJL-ZINOHTFKSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-15-8-21(35-7-6-17(3)32)9-16(2)26(15)18-4-5-24(30)20(10-18)14-36-25-12-19-11-22-27(23(19)13-31-25)28(22)29(33)34/h4-5,8-10,12-13,17,22,27-28,32H,6-7,11,14H2,1-3H3,(H,33,34)/t17?,22-,27-,28?/m1/s1.
What are the key properties of (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 491.56 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-[[2-fluoro-5-[4-(3-hydroxybutoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 134138870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).