methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate

C26H27NO4 — CID 71574213

IUPACmethyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCn1c2ccccc2c2c(O)cccc21
InChIInChI=1S/C26H27NO4/c1-30-26(29)20-12-5-7-16-24(20)31-18-9-3-2-8-17-27-21-13-6-4-11-19(21)25-22(27)14-10-15-23(25)28/h4-7,10-16,28H,2-3,8-9,17-18H2,1H3
InChIKeySRWMAKCGKDSFNJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.93
Rot. Bonds9

About methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate

methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate (PubChem CID 71574213) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate
PubChem CID71574213
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCn1c2ccccc2c2c(O)cccc21
InChIInChI=1S/C26H27NO4/c1-30-26(29)20-12-5-7-16-24(20)31-18-9-3-2-8-17-27-21-13-6-4-11-19(21)25-22(27)14-10-15-23(25)28/h4-7,10-16,28H,2-3,8-9,17-18H2,1H3
InChIKeySRWMAKCGKDSFNJ-UHFFFAOYSA-N
XLogP5.93
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate?
The IUPAC name of methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate (CID 71574213) is methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate.
What is the SMILES notation for methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate?
The canonical SMILES for methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate is COC(=O)c1ccccc1OCCCCCCn1c2ccccc2c2c(O)cccc21.
What is the InChIKey of methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate?
The InChIKey is SRWMAKCGKDSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-26(29)20-12-5-7-16-24(20)31-18-9-3-2-8-17-27-21-13-6-4-11-19(21)25-22(27)14-10-15-23(25)28/h4-7,10-16,28H,2-3,8-9,17-18H2,1H3.
What are the key properties of methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate?
methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate has a molecular weight of 417.51 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-hydroxycarbazol-9-yl)hexoxy]benzoate is sourced from PubChem (CID 71574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).