methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate

C30H35NO4 — CID 71574400

IUPACmethyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21
InChIInChI=1S/C30H35NO4/c1-21-14-15-22(2)29-28(21)25-20-23(33-3)16-17-26(25)31(29)18-10-6-5-7-11-19-35-27-13-9-8-12-24(27)30(32)34-4/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3
InChIKeyXPOFMRKYGNXDTL-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.24
Rot. Bonds11

About methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate

methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate (PubChem CID 71574400) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate
PubChem CID71574400
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Namemethyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21
InChIInChI=1S/C30H35NO4/c1-21-14-15-22(2)29-28(21)25-20-23(33-3)16-17-26(25)31(29)18-10-6-5-7-11-19-35-27-13-9-8-12-24(27)30(32)34-4/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3
InChIKeyXPOFMRKYGNXDTL-UHFFFAOYSA-N
XLogP7.24
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.24
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-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate?
The IUPAC name of methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate (CID 71574400) is methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate.
What is the SMILES notation for methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate?
The canonical SMILES for methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate is COC(=O)c1ccccc1OCCCCCCCn1c2ccc(OC)cc2c2c(C)ccc(C)c21.
What is the InChIKey of methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate?
The InChIKey is XPOFMRKYGNXDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-21-14-15-22(2)29-28(21)25-20-23(33-3)16-17-26(25)31(29)18-10-6-5-7-11-19-35-27-13-9-8-12-24(27)30(32)34-4/h8-9,12-17,20H,5-7,10-11,18-19H2,1-4H3.
What are the key properties of methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate?
methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate has a molecular weight of 473.61 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(6-methoxy-1,4-dimethylcarbazol-9-yl)heptoxy]benzoate is sourced from PubChem (CID 71574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).