4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid

C31H30N4O4 — CID 3012318

IUPAC4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(C(=O)O)c(C)c4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C31H30N4O4/c1-5-35-28-25(30(36)34(4)26-7-6-13-32-29(26)35)17-21(18-33-28)12-14-39-27-11-9-23(16-20(27)3)22-8-10-24(31(37)38)19(2)15-22/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,37,38)
InChIKeyXONHMBDWMWVRTC-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.83
Rot. Bonds7

About 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid

4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid (PubChem CID 3012318) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid
PubChem CID3012318
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(C(=O)O)c(C)c4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C31H30N4O4/c1-5-35-28-25(30(36)34(4)26-7-6-13-32-29(26)35)17-21(18-33-28)12-14-39-27-11-9-23(16-20(27)3)22-8-10-24(31(37)38)19(2)15-22/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,37,38)
InChIKeyXONHMBDWMWVRTC-UHFFFAOYSA-N
XLogP5.83
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid (CID 3012318) is 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid is CCN1c2ncc(CCOc3ccc(-c4ccc(C(=O)O)c(C)c4)cc3C)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid?
The InChIKey is XONHMBDWMWVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-5-35-28-25(30(36)34(4)26-7-6-13-32-29(26)35)17-21(18-33-28)12-14-39-27-11-9-23(16-20(27)3)22-8-10-24(31(37)38)19(2)15-22/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,37,38).
What are the key properties of 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid?
4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid has a molecular weight of 522.61 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-2-methylbenzoic acid is sourced from PubChem (CID 3012318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).