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

C34H27NO6 — CID 18706922

IUPAC6-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
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C34H27NO6/c1-2-25-26-17-18-27(41-20-22-11-7-4-8-12-22)31-29(33(36)37)30(34(38)39)32(35(26)31)28(25)23-13-15-24(16-14-23)40-19-21-9-5-3-6-10-21/h3-18H,2,19-20H2,1H3,(H,36,37)(H,38,39)
InChIKeyLZTBEXAJSHEPPW-UHFFFAOYSA-N
MW545.59 g/mol
LogP7.31
Rot. Bonds10

About 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

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 (PubChem CID 18706922) has the molecular formula C34H27NO6 and a molecular weight of 545.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID18706922
Molecular FormulaC34H27NO6
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name6-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
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C34H27NO6/c1-2-25-26-17-18-27(41-20-22-11-7-4-8-12-22)31-29(33(36)37)30(34(38)39)32(35(26)31)28(25)23-13-15-24(16-14-23)40-19-21-9-5-3-6-10-21/h3-18H,2,19-20H2,1H3,(H,36,37)(H,38,39)
InChIKeyLZTBEXAJSHEPPW-UHFFFAOYSA-N
XLogP7.31
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[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
2-ethyl-8-phenylmethoxy-3-(4-phenylmethoxyphenyl)-5-(8-piperidin-1-yloctoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene
CID 18707058
2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 18706974
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
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
N-[1-ethyl-2-(4-phenylmethoxyphenyl)indolizin-6-yl]acetamide
CID 18706907
dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
CID 18706950
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
4-phenylmethoxybenzoic acid
CID 68896574
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3c(OCc4ccccc4)ccc1n32.
What is the InChIKey of 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?
The InChIKey is LZTBEXAJSHEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO6/c1-2-25-26-17-18-27(41-20-22-11-7-4-8-12-22)31-29(33(36)37)30(34(38)39)32(35(26)31)28(25)23-13-15-24(16-14-23)40-19-21-9-5-3-6-10-21/h3-18H,2,19-20H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 545.59 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18706922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).