4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid

C30H32FNO5 — CID 54596409

IUPAC4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3cccc(F)c3)c2C1
InChIInChI=1S/C30H32FNO5/c31-25-7-3-5-22(17-25)20-37-28-8-4-6-23-14-15-26(18-27(23)28)32(16-2-1-9-29(33)34)19-21-10-12-24(13-11-21)30(35)36/h3-8,10-13,17,26H,1-2,9,14-16,18-20H2,(H,33,34)(H,35,36)
InChIKeyZZRLVDHXAHKPLD-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.72
Rot. Bonds12

About 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 54596409) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID54596409
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3cccc(F)c3)c2C1
InChIInChI=1S/C30H32FNO5/c31-25-7-3-5-22(17-25)20-37-28-8-4-6-23-14-15-26(18-27(23)28)32(16-2-1-9-29(33)34)19-21-10-12-24(13-11-21)30(35)36/h3-8,10-13,17,26H,1-2,9,14-16,18-20H2,(H,33,34)(H,35,36)
InChIKeyZZRLVDHXAHKPLD-UHFFFAOYSA-N
XLogP5.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid (CID 54596409) is 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3cccc(F)c3)c2C1.
What is the InChIKey of 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is ZZRLVDHXAHKPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c31-25-7-3-5-22(17-25)20-37-28-8-4-6-23-14-15-26(18-27(23)28)32(16-2-1-9-29(33)34)19-21-10-12-24(13-11-21)30(35)36/h3-8,10-13,17,26H,1-2,9,14-16,18-20H2,(H,33,34)(H,35,36).
What are the key properties of 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 505.59 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 54596409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).