2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid

C31H36O4 — CID 19830764

IUPAC2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid
SMILESCOc1ccc(C2CCc3cc(OC)ccc3C2CCCCCc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C31H36O4/c1-34-26-15-12-24(13-16-26)28-18-14-25-21-27(35-2)17-19-29(25)30(28)7-5-3-4-6-22-8-10-23(11-9-22)20-31(32)33/h8-13,15-17,19,21,28,30H,3-7,14,18,20H2,1-2H3,(H,32,33)
InChIKeySTGPLCJZVGEAMX-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.95
Rot. Bonds11

About 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid

2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid (PubChem CID 19830764) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid
PubChem CID19830764
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid
SMILESCOc1ccc(C2CCc3cc(OC)ccc3C2CCCCCc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C31H36O4/c1-34-26-15-12-24(13-16-26)28-18-14-25-21-27(35-2)17-19-29(25)30(28)7-5-3-4-6-22-8-10-23(11-9-22)20-31(32)33/h8-13,15-17,19,21,28,30H,3-7,14,18,20H2,1-2H3,(H,32,33)
InChIKeySTGPLCJZVGEAMX-UHFFFAOYSA-N
XLogP6.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid (CID 19830764) is 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid is COc1ccc(C2CCc3cc(OC)ccc3C2CCCCCc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid?
The InChIKey is STGPLCJZVGEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-34-26-15-12-24(13-16-26)28-18-14-25-21-27(35-2)17-19-29(25)30(28)7-5-3-4-6-22-8-10-23(11-9-22)20-31(32)33/h8-13,15-17,19,21,28,30H,3-7,14,18,20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid?
2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid has a molecular weight of 472.63 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentyl]phenyl]acetic acid is sourced from PubChem (CID 19830764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).