2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C30H41FN2O5 — CID 21102352

IUPAC2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCCN(CCC(C)(C)C)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O
InChIInChI=1S/C30H41FN2O5/c1-21-8-5-9-22(27(21)28(34)35)20-38-26-13-7-12-25(19-26)37-17-16-33(15-14-30(2,3)4)29(36)32-24-11-6-10-23(31)18-24/h5-6,8-11,18,25-26H,7,12-17,19-20H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyHESXALGLPKUPJZ-UHFFFAOYSA-N
MW528.67 g/mol
LogP6.65
Rot. Bonds11

About 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 21102352) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID21102352
Molecular FormulaC30H41FN2O5
Molecular Weight528.67 g/mol
Exact Mass528.30
IUPAC Name2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCCN(CCC(C)(C)C)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O
InChIInChI=1S/C30H41FN2O5/c1-21-8-5-9-22(27(21)28(34)35)20-38-26-13-7-12-25(19-26)37-17-16-33(15-14-30(2,3)4)29(36)32-24-11-6-10-23(31)18-24/h5-6,8-11,18,25-26H,7,12-17,19-20H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyHESXALGLPKUPJZ-UHFFFAOYSA-N
XLogP6.65
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 21102352) is 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2CCCC(OCCN(CCC(C)(C)C)C(=O)Nc3cccc(F)c3)C2)c1C(=O)O.
What is the InChIKey of 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is HESXALGLPKUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-21-8-5-9-22(27(21)28(34)35)20-38-26-13-7-12-25(19-26)37-17-16-33(15-14-30(2,3)4)29(36)32-24-11-6-10-23(31)18-24/h5-6,8-11,18,25-26H,7,12-17,19-20H2,1-4H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 528.67 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3,3-dimethylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 21102352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).