2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid

C64H53NO11 — CID 88952490

IUPAC2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2cccc(-c3ccc(OCC(N)(COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)cc3)c2C=O)cc1
InChIInChI=1S/C64H53NO11/c1-71-47-25-13-41(14-26-47)53-7-4-8-54(59(53)37-66)42-19-31-50(32-20-42)74-38-64(65,39-75-51-33-21-45(22-34-51)57-11-5-9-55(60(57)62(67)68)43-15-27-48(72-2)28-16-43)40-76-52-35-23-46(24-36-52)58-12-6-10-56(61(58)63(69)70)44-17-29-49(73-3)30-18-44/h4-37H,38-40,65H2,1-3H3,(H,67,68)(H,69,70)
InChIKeyWOFVYKYAVGDOEQ-UHFFFAOYSA-N
MW1012.12 g/mol
LogP13.16
Rot. Bonds21

About 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid

2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid (PubChem CID 88952490) has the molecular formula C64H53NO11 and a molecular weight of 1012.12 g/mol. Its IUPAC name is 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid
PubChem CID88952490
Molecular FormulaC64H53NO11
Molecular Weight1012.12 g/mol
Exact Mass1011.36
IUPAC Name2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2cccc(-c3ccc(OCC(N)(COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)cc3)c2C=O)cc1
InChIInChI=1S/C64H53NO11/c1-71-47-25-13-41(14-26-47)53-7-4-8-54(59(53)37-66)42-19-31-50(32-20-42)74-38-64(65,39-75-51-33-21-45(22-34-51)57-11-5-9-55(60(57)62(67)68)43-15-27-48(72-2)28-16-43)40-76-52-35-23-46(24-36-52)58-12-6-10-56(61(58)63(69)70)44-17-29-49(73-3)30-18-44/h4-37H,38-40,65H2,1-3H3,(H,67,68)(H,69,70)
InChIKeyWOFVYKYAVGDOEQ-UHFFFAOYSA-N
XLogP13.16
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.12
LogP ≤ 513.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid with MolForge

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Related Compounds

3-(4-methoxyphenyl)phthalaldehyde
CID 174870899
2-(4-methoxyphenyl)-6-phenylmethoxybenzaldehyde
CID 172993953
2-chloro-4-(4-methoxyphenyl)pyridine-3-carbaldehyde
CID 164894115
3-(4-methoxyphenyl)-2-(2-methylprop-1-enyl)aniline
CID 10377586
2,6-diphenylbenzaldehyde;ethylhydrazine
CID 174965606
1-(4-methoxyphenoxy)-2-methylpropan-2-amine
CID 18349748
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
2,6-dihydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid;zinc
CID 67821709
2-(4-methoxyphenyl)-6-oxo-4-phenyl-1H-pyridine-3-carboxylic acid
CID 102419366
2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 53443474
benzyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 71614908
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid?
The IUPAC name of 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid (CID 88952490) is 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid.
What is the SMILES notation for 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid?
The canonical SMILES for 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid is COc1ccc(-c2cccc(-c3ccc(OCC(N)(COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)COc4ccc(-c5cccc(-c6ccc(OC)cc6)c5C(=O)O)cc4)cc3)c2C=O)cc1.
What is the InChIKey of 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid?
The InChIKey is WOFVYKYAVGDOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53NO11/c1-71-47-25-13-41(14-26-47)53-7-4-8-54(59(53)37-66)42-19-31-50(32-20-42)74-38-64(65,39-75-51-33-21-45(22-34-51)57-11-5-9-55(60(57)62(67)68)43-15-27-48(72-2)28-16-43)40-76-52-35-23-46(24-36-52)58-12-6-10-56(61(58)63(69)70)44-17-29-49(73-3)30-18-44/h4-37H,38-40,65H2,1-3H3,(H,67,68)(H,69,70).
What are the key properties of 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid?
2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid has a molecular weight of 1012.12 g/mol, XLogP of 13.16, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-2-[[4-[2-carboxy-3-(4-methoxyphenyl)phenyl]phenoxy]methyl]-3-[4-[2-formyl-3-(4-methoxyphenyl)phenyl]phenoxy]propoxy]phenyl]-6-(4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 88952490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).