7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid

C32H33NO3 — CID 18706933

IUPAC7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2cc(CCCCCCC(=O)O)c3cccc1n32
InChIInChI=1S/C32H33NO3/c1-2-27-29-15-10-14-28-25(13-8-3-4-9-16-31(34)35)21-30(33(28)29)32(27)24-17-19-26(20-18-24)36-22-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-21H,2-4,8-9,13,16,22H2,1H3,(H,34,35)
InChIKeyIWFNXNCHRSVQDT-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.92
Rot. Bonds12

About 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid

7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid (PubChem CID 18706933) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid
PubChem CID18706933
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2cc(CCCCCCC(=O)O)c3cccc1n32
InChIInChI=1S/C32H33NO3/c1-2-27-29-15-10-14-28-25(13-8-3-4-9-16-31(34)35)21-30(33(28)29)32(27)24-17-19-26(20-18-24)36-22-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-21H,2-4,8-9,13,16,22H2,1H3,(H,34,35)
InChIKeyIWFNXNCHRSVQDT-UHFFFAOYSA-N
XLogP7.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 139914978
2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 18706974
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18706922
[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
CID 18707037
1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone
CID 18707060
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
CID 18706977
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol
CID 18706948

Frequently Asked Questions

What is the IUPAC name of 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid?
The IUPAC name of 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid (CID 18706933) is 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid?
The canonical SMILES for 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2cc(CCCCCCC(=O)O)c3cccc1n32.
What is the InChIKey of 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid?
The InChIKey is IWFNXNCHRSVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-2-27-29-15-10-14-28-25(13-8-3-4-9-16-31(34)35)21-30(33(28)29)32(27)24-17-19-26(20-18-24)36-22-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-21H,2-4,8-9,13,16,22H2,1H3,(H,34,35).
What are the key properties of 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid?
7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid has a molecular weight of 479.62 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid is sourced from PubChem (CID 18706933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).