bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide

C28H31NO7 — CID 161022054

IUPACbis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(CCc1ccc(Oc2ccc(-c3ccc(C)o3)cc2)cc1)NC(C)=O.O=C=O.O=C=O
InChIInChI=1S/C26H31NO3.2CO2/c1-5-26(6-2,27-20(4)28)18-17-21-8-12-23(13-9-21)30-24-14-10-22(11-15-24)25-16-7-19(3)29-25;2*2-1-3/h7-16H,5-6,17-18H2,1-4H3,(H,27,28);;
InChIKeyTYMTVHYGQAJOLS-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.51
Rot. Bonds9

About bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide

bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide (PubChem CID 161022054) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide.

Molecular Properties

Compound Namebis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide
PubChem CID161022054
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Namebis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(CCc1ccc(Oc2ccc(-c3ccc(C)o3)cc2)cc1)NC(C)=O.O=C=O.O=C=O
InChIInChI=1S/C26H31NO3.2CO2/c1-5-26(6-2,27-20(4)28)18-17-21-8-12-23(13-9-21)30-24-14-10-22(11-15-24)25-16-7-19(3)29-25;2*2-1-3/h7-16H,5-6,17-18H2,1-4H3,(H,27,28);;
InChIKeyTYMTVHYGQAJOLS-UHFFFAOYSA-N
XLogP5.51
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide?
The IUPAC name of bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide (CID 161022054) is bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide.
What is the SMILES notation for bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide?
The canonical SMILES for bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide is CCC(CC)(CCc1ccc(Oc2ccc(-c3ccc(C)o3)cc2)cc1)NC(C)=O.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide?
The InChIKey is TYMTVHYGQAJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.2CO2/c1-5-26(6-2,27-20(4)28)18-17-21-8-12-23(13-9-21)30-24-14-10-22(11-15-24)25-16-7-19(3)29-25;2*2-1-3/h7-16H,5-6,17-18H2,1-4H3,(H,27,28);;.
What are the key properties of bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide?
bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide has a molecular weight of 493.56 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(5-methylfuran-2-yl)phenoxy]phenyl]pentan-3-yl]acetamide is sourced from PubChem (CID 161022054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).