4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid

C24H26ClFN2O3 — CID 170045905

IUPAC4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCc3cc(/C(F)=C/c4cccc(O)c4Cl)ncc3C2)CC1
InChIInChI=1S/C24H26ClFN2O3/c1-24(23(30)31)8-5-18(6-9-24)28-10-7-15-12-20(27-13-17(15)14-28)19(26)11-16-3-2-4-21(29)22(16)25/h2-4,11-13,18,29H,5-10,14H2,1H3,(H,30,31)/b19-11-
InChIKeyIIEXGYAVLJXKCZ-ODLFYWEKSA-N
MW444.93 g/mol
LogP5.30
Rot. Bonds4

About 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid

4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170045905) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID170045905
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCc3cc(/C(F)=C/c4cccc(O)c4Cl)ncc3C2)CC1
InChIInChI=1S/C24H26ClFN2O3/c1-24(23(30)31)8-5-18(6-9-24)28-10-7-15-12-20(27-13-17(15)14-28)19(26)11-16-3-2-4-21(29)22(16)25/h2-4,11-13,18,29H,5-10,14H2,1H3,(H,30,31)/b19-11-
InChIKeyIIEXGYAVLJXKCZ-ODLFYWEKSA-N
XLogP5.30
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid (CID 170045905) is 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(N2CCc3cc(/C(F)=C/c4cccc(O)c4Cl)ncc3C2)CC1.
What is the InChIKey of 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is IIEXGYAVLJXKCZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-24(23(30)31)8-5-18(6-9-24)28-10-7-15-12-20(27-13-17(15)14-28)19(26)11-16-3-2-4-21(29)22(16)25/h2-4,11-13,18,29H,5-10,14H2,1H3,(H,30,31)/b19-11-.
What are the key properties of 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 444.93 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z)-2-(2-chloro-3-hydroxyphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170045905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).