methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate

C29H31NO6 — CID 69332805

IUPACmethyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
SMILESCCOC(=O)CCn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC)c3)cc21
InChIInChI=1S/C29H31NO6/c1-3-34-28(31)15-16-30-26-12-5-4-11-24(26)25-14-13-23(20-27(25)30)36-18-7-6-17-35-22-10-8-9-21(19-22)29(32)33-2/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3
InChIKeyOTIWUODYZZOGLU-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.77
Rot. Bonds12

About methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate

methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate (PubChem CID 69332805) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
PubChem CID69332805
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namemethyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
SMILESCCOC(=O)CCn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC)c3)cc21
InChIInChI=1S/C29H31NO6/c1-3-34-28(31)15-16-30-26-12-5-4-11-24(26)25-14-13-23(20-27(25)30)36-18-7-6-17-35-22-10-8-9-21(19-22)29(32)33-2/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3
InChIKeyOTIWUODYZZOGLU-UHFFFAOYSA-N
XLogP5.77
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate with MolForge

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Related Compounds

ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
CID 91559387
ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate
CID 91291482
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
CID 176898922
2-octoxy-9-octylcarbazole
CID 15163804
9-octadecyl-2-octoxycarbazole
CID 15163807
2-dodecoxy-9-dodecylcarbazole
CID 15163810
ethyl 3-(3-aminocarbazol-9-yl)propanoate
CID 12051457
methyl 3-octoxybenzoate
CID 72706029
N,N-diethyl-2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetamide
CID 69332968
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate?
The IUPAC name of methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate (CID 69332805) is methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate.
What is the SMILES notation for methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate?
The canonical SMILES for methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate is CCOC(=O)CCn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)OC)c3)cc21.
What is the InChIKey of methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate?
The InChIKey is OTIWUODYZZOGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-3-34-28(31)15-16-30-26-12-5-4-11-24(26)25-14-13-23(20-27(25)30)36-18-7-6-17-35-22-10-8-9-21(19-22)29(32)33-2/h4-5,8-14,19-20H,3,6-7,15-18H2,1-2H3.
What are the key properties of methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate?
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate has a molecular weight of 489.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate is sourced from PubChem (CID 69332805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).