3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid

C37H41NO4 — CID 22727690

IUPAC3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCCc1ccc2c(c1)CCc1cc(Cc3ccccc3)ccc1C2N(C)CCOc1ccc(CC(OC)C(=O)O)cc1
InChIInChI=1S/C37H41NO4/c1-4-26-12-18-33-30(23-26)14-15-31-24-29(22-27-8-6-5-7-9-27)13-19-34(31)36(33)38(2)20-21-42-32-16-10-28(11-17-32)25-35(41-3)37(39)40/h5-13,16-19,23-24,35-36H,4,14-15,20-22,25H2,1-3H3,(H,39,40)
InChIKeyYZSOTYIDBPDJTC-UHFFFAOYSA-N
MW563.74 g/mol
LogP6.68
Rot. Bonds12

About 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid

3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 22727690) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
PubChem CID22727690
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCCc1ccc2c(c1)CCc1cc(Cc3ccccc3)ccc1C2N(C)CCOc1ccc(CC(OC)C(=O)O)cc1
InChIInChI=1S/C37H41NO4/c1-4-26-12-18-33-30(23-26)14-15-31-24-29(22-27-8-6-5-7-9-27)13-19-34(31)36(33)38(2)20-21-42-32-16-10-28(11-17-32)25-35(41-3)37(39)40/h5-13,16-19,23-24,35-36H,4,14-15,20-22,25H2,1-3H3,(H,39,40)
InChIKeyYZSOTYIDBPDJTC-UHFFFAOYSA-N
XLogP6.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727750
3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22727701
3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727800
2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid
CID 22727676
2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
CID 22727811
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (CID 22727690) is 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is CCc1ccc2c(c1)CCc1cc(Cc3ccccc3)ccc1C2N(C)CCOc1ccc(CC(OC)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is YZSOTYIDBPDJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO4/c1-4-26-12-18-33-30(23-26)14-15-31-24-29(22-27-8-6-5-7-9-27)13-19-34(31)36(33)38(2)20-21-42-32-16-10-28(11-17-32)25-35(41-3)37(39)40/h5-13,16-19,23-24,35-36H,4,14-15,20-22,25H2,1-3H3,(H,39,40).
What are the key properties of 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 563.74 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 22727690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).