methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate

C30H31NO6 — CID 91069186

IUPACmethyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3ccccc3c2OC(CC2=CC=CCC2)C2=COC=CO2)CCCC1
InChIInChI=1S/C30H31NO6/c1-34-29(33)30(15-7-8-16-30)31-28(32)24-14-13-22-11-5-6-12-23(22)27(24)37-25(26-20-35-17-18-36-26)19-21-9-3-2-4-10-21/h2-3,5-6,9,11-14,17-18,20,25H,4,7-8,10,15-16,19H2,1H3,(H,31,32)
InChIKeyHWIFJSCLVWRAGC-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.83
Rot. Bonds8

About methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate

methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 91069186) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate
PubChem CID91069186
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Namemethyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3ccccc3c2OC(CC2=CC=CCC2)C2=COC=CO2)CCCC1
InChIInChI=1S/C30H31NO6/c1-34-29(33)30(15-7-8-16-30)31-28(32)24-14-13-22-11-5-6-12-23(22)27(24)37-25(26-20-35-17-18-36-26)19-21-9-3-2-4-10-21/h2-3,5-6,9,11-14,17-18,20,25H,4,7-8,10,15-16,19H2,1H3,(H,31,32)
InChIKeyHWIFJSCLVWRAGC-UHFFFAOYSA-N
XLogP5.83
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate (CID 91069186) is methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc3ccccc3c2OC(CC2=CC=CCC2)C2=COC=CO2)CCCC1.
What is the InChIKey of methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is HWIFJSCLVWRAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-34-29(33)30(15-7-8-16-30)31-28(32)24-14-13-22-11-5-6-12-23(22)27(24)37-25(26-20-35-17-18-36-26)19-21-9-3-2-4-10-21/h2-3,5-6,9,11-14,17-18,20,25H,4,7-8,10,15-16,19H2,1H3,(H,31,32).
What are the key properties of methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 91069186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).