2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid

C54H55N3O11 — CID 91120322

IUPAC2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid
SMILESCOc1ccc(OCCCCCOc2ccc3c4ccccc4n(C(C(=O)O)C(C(=O)O)n4c5ccccc5c5ccc(OCCCCCOc6ccccc6NC(C)=O)cc54)c3c2)cc1OC
InChIInChI=1S/C54H55N3O11/c1-35(58)55-43-18-8-11-21-48(43)68-31-15-5-14-29-66-37-23-26-42-40-17-7-10-20-45(40)57(47(42)33-37)52(54(61)62)51(53(59)60)56-44-19-9-6-16-39(44)41-25-22-36(32-46(41)56)65-28-12-4-13-30-67-38-24-27-49(63-2)50(34-38)64-3/h6-11,16-27,32-34,51-52H,4-5,12-15,28-31H2,1-3H3,(H,55,58)(H,59,60)(H,61,62)
InChIKeyWCTWFIOOIOLWDC-UHFFFAOYSA-N
MW922.04 g/mol
LogP11.09
Rot. Bonds24

About 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid

2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid (PubChem CID 91120322) has the molecular formula C54H55N3O11 and a molecular weight of 922.04 g/mol. Its IUPAC name is 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid
PubChem CID91120322
Molecular FormulaC54H55N3O11
Molecular Weight922.04 g/mol
Exact Mass921.38
IUPAC Name2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid
SMILESCOc1ccc(OCCCCCOc2ccc3c4ccccc4n(C(C(=O)O)C(C(=O)O)n4c5ccccc5c5ccc(OCCCCCOc6ccccc6NC(C)=O)cc54)c3c2)cc1OC
InChIInChI=1S/C54H55N3O11/c1-35(58)55-43-18-8-11-21-48(43)68-31-15-5-14-29-66-37-23-26-42-40-17-7-10-20-45(40)57(47(42)33-37)52(54(61)62)51(53(59)60)56-44-19-9-6-16-39(44)41-25-22-36(32-46(41)56)65-28-12-4-13-30-67-38-24-27-49(63-2)50(34-38)64-3/h6-11,16-27,32-34,51-52H,4-5,12-15,28-31H2,1-3H3,(H,55,58)(H,59,60)(H,61,62)
InChIKeyWCTWFIOOIOLWDC-UHFFFAOYSA-N
XLogP11.09
TPSA168.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.04
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(2-acetamidophenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948678
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
N-[2-[2-(4-fluorophenoxy)ethoxy]phenyl]acetamide
CID 7506171
2-(2,5-dimethoxyanilino)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 54814166
N-[2-[(5-fluoro-2-methoxyphenyl)methoxy]phenyl]acetamide
CID 9017920
N-[2-[2-(3-aminophenoxy)ethoxy]phenyl]acetamide
CID 43174395
3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
CID 87814105
2-[2-(5-phenoxypentoxy)carbazol-9-yl]acetic acid
CID 58948689
2-(2-methoxyphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130870
4-butoxy-3-methoxy-N-(2-propoxyphenyl)benzamide
CID 26897955
2-[2-[5-(4-methylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948597

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid?
The IUPAC name of 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid (CID 91120322) is 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid.
What is the SMILES notation for 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid?
The canonical SMILES for 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid is COc1ccc(OCCCCCOc2ccc3c4ccccc4n(C(C(=O)O)C(C(=O)O)n4c5ccccc5c5ccc(OCCCCCOc6ccccc6NC(C)=O)cc54)c3c2)cc1OC.
What is the InChIKey of 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid?
The InChIKey is WCTWFIOOIOLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55N3O11/c1-35(58)55-43-18-8-11-21-48(43)68-31-15-5-14-29-66-37-23-26-42-40-17-7-10-20-45(40)57(47(42)33-37)52(54(61)62)51(53(59)60)56-44-19-9-6-16-39(44)41-25-22-36(32-46(41)56)65-28-12-4-13-30-67-38-24-27-49(63-2)50(34-38)64-3/h6-11,16-27,32-34,51-52H,4-5,12-15,28-31H2,1-3H3,(H,55,58)(H,59,60)(H,61,62).
What are the key properties of 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid?
2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid has a molecular weight of 922.04 g/mol, XLogP of 11.09, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-acetamidophenoxy)pentoxy]carbazol-9-yl]-3-[2-[5-(3,4-dimethoxyphenoxy)pentoxy]carbazol-9-yl]butanedioic acid is sourced from PubChem (CID 91120322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).