1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid

C54H62N2O7S2 — CID 87319229

IUPAC1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C2)cc(-c2cccs2)c1OCCCCCc1ccccc1.O=C(O)C1CN(Cc2ccc(OCCCCCCc3ccccc3)c(-c3cccs3)c2)C1
InChIInChI=1S/C27H31NO4S.C27H31NO3S/c1-31-24-16-21(17-28-18-22(19-28)27(29)30)15-23(25-12-8-14-33-25)26(24)32-13-7-3-6-11-20-9-4-2-5-10-20;29-27(30)23-19-28(20-23)18-22-13-14-25(24(17-22)26-12-8-16-32-26)31-15-7-2-1-4-9-21-10-5-3-6-11-21/h2,4-5,8-10,12,14-16,22H,3,6-7,11,13,17-19H2,1H3,(H,29,30);3,5-6,8,10-14,16-17,23H,1-2,4,7,9,15,18-20H2,(H,29,30)
InChIKeyBFPHURMSHMSGNW-UHFFFAOYSA-N
MW915.23 g/mol
LogP11.85
Rot. Bonds24

About 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid

1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 87319229) has the molecular formula C54H62N2O7S2 and a molecular weight of 915.23 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID87319229
Molecular FormulaC54H62N2O7S2
Molecular Weight915.23 g/mol
Exact Mass914.40
IUPAC Name1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C2)cc(-c2cccs2)c1OCCCCCc1ccccc1.O=C(O)C1CN(Cc2ccc(OCCCCCCc3ccccc3)c(-c3cccs3)c2)C1
InChIInChI=1S/C27H31NO4S.C27H31NO3S/c1-31-24-16-21(17-28-18-22(19-28)27(29)30)15-23(25-12-8-14-33-25)26(24)32-13-7-3-6-11-20-9-4-2-5-10-20;29-27(30)23-19-28(20-23)18-22-13-14-25(24(17-22)26-12-8-16-32-26)31-15-7-2-1-4-9-21-10-5-3-6-11-21/h2,4-5,8-10,12,14-16,22H,3,6-7,11,13,17-19H2,1H3,(H,29,30);3,5-6,8,10-14,16-17,23H,1-2,4,7,9,15,18-20H2,(H,29,30)
InChIKeyBFPHURMSHMSGNW-UHFFFAOYSA-N
XLogP11.85
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.23
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238481
1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53237788
1-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238480
3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid
CID 53238709
1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238476
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[(4-methoxynaphthalen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125111
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid (CID 87319229) is 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(CN2CC(C(=O)O)C2)cc(-c2cccs2)c1OCCCCCc1ccccc1.O=C(O)C1CN(Cc2ccc(OCCCCCCc3ccccc3)c(-c3cccs3)c2)C1.
What is the InChIKey of 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BFPHURMSHMSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S.C27H31NO3S/c1-31-24-16-21(17-28-18-22(19-28)27(29)30)15-23(25-12-8-14-33-25)26(24)32-13-7-3-6-11-20-9-4-2-5-10-20;29-27(30)23-19-28(20-23)18-22-13-14-25(24(17-22)26-12-8-16-32-26)31-15-7-2-1-4-9-21-10-5-3-6-11-21/h2,4-5,8-10,12,14-16,22H,3,6-7,11,13,17-19H2,1H3,(H,29,30);3,5-6,8,10-14,16-17,23H,1-2,4,7,9,15,18-20H2,(H,29,30).
What are the key properties of 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 915.23 g/mol, XLogP of 11.85, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 87319229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).