methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H35NO6 — CID 5101174

IUPACmethyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(C(=O)N3CCCCCCC3)OC(OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C29H35NO6/c1-34-29(33)24-13-11-23(12-14-24)25-17-26(28(32)30-15-5-3-2-4-6-16-30)36-27(18-25)35-20-22-9-7-21(19-31)8-10-22/h7-14,17,25,27,31H,2-6,15-16,18-20H2,1H3
InChIKeyQCFOQAWRHLJFMU-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.69
Rot. Bonds7

About methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 5101174) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID5101174
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Namemethyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(C(=O)N3CCCCCCC3)OC(OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C29H35NO6/c1-34-29(33)24-13-11-23(12-14-24)25-17-26(28(32)30-15-5-3-2-4-6-16-30)36-27(18-25)35-20-22-9-7-21(19-31)8-10-22/h7-14,17,25,27,31H,2-6,15-16,18-20H2,1H3
InChIKeyQCFOQAWRHLJFMU-UHFFFAOYSA-N
XLogP4.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 5101174) is methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc(C2C=C(C(=O)N3CCCCCCC3)OC(OCc3ccc(CO)cc3)C2)cc1.
What is the InChIKey of methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is QCFOQAWRHLJFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-34-29(33)24-13-11-23(12-14-24)25-17-26(28(32)30-15-5-3-2-4-6-16-30)36-27(18-25)35-20-22-9-7-21(19-31)8-10-22/h7-14,17,25,27,31H,2-6,15-16,18-20H2,1H3.
What are the key properties of methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 493.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 5101174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).