methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate

C29H33NO4 — CID 71574399

IUPACmethyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21
InChIInChI=1S/C29H33NO4/c1-20-13-14-21(2)28-27(20)24-19-22(32-3)15-16-25(24)30(28)17-9-5-6-10-18-34-26-12-8-7-11-23(26)29(31)33-4/h7-8,11-16,19H,5-6,9-10,17-18H2,1-4H3
InChIKeyANXPWCQRFJBBMN-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.85
Rot. Bonds10

About methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate

methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate (PubChem CID 71574399) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate
PubChem CID71574399
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Namemethyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21
InChIInChI=1S/C29H33NO4/c1-20-13-14-21(2)28-27(20)24-19-22(32-3)15-16-25(24)30(28)17-9-5-6-10-18-34-26-12-8-7-11-23(26)29(31)33-4/h7-8,11-16,19H,5-6,9-10,17-18H2,1-4H3
InChIKeyANXPWCQRFJBBMN-UHFFFAOYSA-N
XLogP6.85
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
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-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate?
The IUPAC name of methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate (CID 71574399) is methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate.
What is the SMILES notation for methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate?
The canonical SMILES for methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate is COC(=O)c1ccccc1OCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21.
What is the InChIKey of methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate?
The InChIKey is ANXPWCQRFJBBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-20-13-14-21(2)28-27(20)24-19-22(32-3)15-16-25(24)30(28)17-9-5-6-10-18-34-26-12-8-7-11-23(26)29(31)33-4/h7-8,11-16,19H,5-6,9-10,17-18H2,1-4H3.
What are the key properties of methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate?
methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate has a molecular weight of 459.59 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(6-methoxy-1,4-dimethylcarbazol-9-yl)hexoxy]benzoate is sourced from PubChem (CID 71574399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).