4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid

C32H35NO4S — CID 23080479

IUPAC4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cc(C(=O)O)ccc4N)c3)cc2)cc1
InChIInChI=1S/C32H35NO4S/c1-3-5-23(6-4-2)24-11-14-28(15-12-24)36-19-22-7-9-25(10-8-22)27-17-29(38-21-27)20-37-31-18-26(32(34)35)13-16-30(31)33/h7-18,21,23H,3-6,19-20,33H2,1-2H3,(H,34,35)
InChIKeyLRDJTEXECAXARA-UHFFFAOYSA-N
MW529.70 g/mol
LogP8.54
Rot. Bonds13

About 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid

4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid (PubChem CID 23080479) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid
PubChem CID23080479
Molecular FormulaC32H35NO4S
Molecular Weight529.70 g/mol
Exact Mass529.23
IUPAC Name4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cc(C(=O)O)ccc4N)c3)cc2)cc1
InChIInChI=1S/C32H35NO4S/c1-3-5-23(6-4-2)24-11-14-28(15-12-24)36-19-22-7-9-25(10-8-22)27-17-29(38-21-27)20-37-31-18-26(32(34)35)13-16-30(31)33/h7-18,21,23H,3-6,19-20,33H2,1-2H3,(H,34,35)
InChIKeyLRDJTEXECAXARA-UHFFFAOYSA-N
XLogP8.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid (CID 23080479) is 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cc(C(=O)O)ccc4N)c3)cc2)cc1.
What is the InChIKey of 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid?
The InChIKey is LRDJTEXECAXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-3-5-23(6-4-2)24-11-14-28(15-12-24)36-19-22-7-9-25(10-8-22)27-17-29(38-21-27)20-37-31-18-26(32(34)35)13-16-30(31)33/h7-18,21,23H,3-6,19-20,33H2,1-2H3,(H,34,35).
What are the key properties of 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid?
4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid has a molecular weight of 529.70 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23080479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).