2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid

C50H46N2O10 — CID 87814246

IUPAC2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC(=O)CCn4c5ccccc5c5ccc(OCCCCOc6cccc(O)c6)cc54)c3)cc21
InChIInChI=1S/C50H46N2O10/c53-35-12-10-14-37(30-35)59-26-6-8-27-60-38-19-21-42-40-15-1-3-17-44(40)51(46(42)31-38)24-23-49(56)62-50(57)34-11-9-13-36(29-34)58-25-5-7-28-61-39-20-22-43-41-16-2-4-18-45(41)52(33-48(54)55)47(43)32-39/h1-4,9-22,29-32,53H,5-8,23-28,33H2,(H,54,55)
InChIKeyALAODTXBCZIYDU-UHFFFAOYSA-N
MW834.92 g/mol
LogP9.94
Rot. Bonds20

About 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid

2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid (PubChem CID 87814246) has the molecular formula C50H46N2O10 and a molecular weight of 834.92 g/mol. Its IUPAC name is 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid
PubChem CID87814246
Molecular FormulaC50H46N2O10
Molecular Weight834.92 g/mol
Exact Mass834.32
IUPAC Name2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC(=O)CCn4c5ccccc5c5ccc(OCCCCOc6cccc(O)c6)cc54)c3)cc21
InChIInChI=1S/C50H46N2O10/c53-35-12-10-14-37(30-35)59-26-6-8-27-60-38-19-21-42-40-15-1-3-17-44(40)51(46(42)31-38)24-23-49(56)62-50(57)34-11-9-13-36(29-34)58-25-5-7-28-61-39-20-22-43-41-16-2-4-18-45(41)52(33-48(54)55)47(43)32-39/h1-4,9-22,29-32,53H,5-8,23-28,33H2,(H,54,55)
InChIKeyALAODTXBCZIYDU-UHFFFAOYSA-N
XLogP9.94
TPSA147.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid (CID 87814246) is 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid is O=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC(=O)CCn4c5ccccc5c5ccc(OCCCCOc6cccc(O)c6)cc54)c3)cc21.
What is the InChIKey of 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid?
The InChIKey is ALAODTXBCZIYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2O10/c53-35-12-10-14-37(30-35)59-26-6-8-27-60-38-19-21-42-40-15-1-3-17-44(40)51(46(42)31-38)24-23-49(56)62-50(57)34-11-9-13-36(29-34)58-25-5-7-28-61-39-20-22-43-41-16-2-4-18-45(41)52(33-48(54)55)47(43)32-39/h1-4,9-22,29-32,53H,5-8,23-28,33H2,(H,54,55).
What are the key properties of 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid?
2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid has a molecular weight of 834.92 g/mol, XLogP of 9.94, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoyloxycarbonyl]phenoxy]butoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 87814246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).