naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate

C27H28FNO5 — CID 167110668

IUPACnaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
SMILESCNC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC
InChIInChI=1S/C27H28FNO5/c1-29-26(30)22-14-25(23(28)15-24(22)32-2)34-20-12-10-18(11-13-20)27(31)33-16-19-8-5-7-17-6-3-4-9-21(17)19/h3-9,14-15,18,20H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyFYUDQIZLZMUADQ-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.03
Rot. Bonds7

About naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate

naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate (PubChem CID 167110668) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
PubChem CID167110668
Molecular FormulaC27H28FNO5
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Namenaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
SMILESCNC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC
InChIInChI=1S/C27H28FNO5/c1-29-26(30)22-14-25(23(28)15-24(22)32-2)34-20-12-10-18(11-13-20)27(31)33-16-19-8-5-7-17-6-3-4-9-21(17)19/h3-9,14-15,18,20H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyFYUDQIZLZMUADQ-UHFFFAOYSA-N
XLogP5.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate (CID 167110668) is naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate is CNC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC.
What is the InChIKey of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate?
The InChIKey is FYUDQIZLZMUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5/c1-29-26(30)22-14-25(23(28)15-24(22)32-2)34-20-12-10-18(11-13-20)27(31)33-16-19-8-5-7-17-6-3-4-9-21(17)19/h3-9,14-15,18,20H,10-13,16H2,1-2H3,(H,29,30).
What are the key properties of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 167110668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).