ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate

C23H29NO6 — CID 6710236

IUPACethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)OCC=Cc2ccc(CCCCCCO)o2)c1
InChIInChI=1S/C23H29NO6/c1-2-28-22(26)18-9-7-10-19(17-18)24-23(27)29-16-8-12-21-14-13-20(30-21)11-5-3-4-6-15-25/h7-10,12-14,17,25H,2-6,11,15-16H2,1H3,(H,24,27)
InChIKeyJUZOQHVRIHXXQL-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.81
Rot. Bonds12

About ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate

ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate (PubChem CID 6710236) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate
PubChem CID6710236
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Nameethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)OCC=Cc2ccc(CCCCCCO)o2)c1
InChIInChI=1S/C23H29NO6/c1-2-28-22(26)18-9-7-10-19(17-18)24-23(27)29-16-8-12-21-14-13-20(30-21)11-5-3-4-6-15-25/h7-10,12-14,17,25H,2-6,11,15-16H2,1H3,(H,24,27)
InChIKeyJUZOQHVRIHXXQL-UHFFFAOYSA-N
XLogP4.81
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
(5-methyl-1,2-oxazol-3-yl)methyl 3-(ethoxycarbonylamino)benzoate
CID 17418197
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate
CID 70796672
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate?
The IUPAC name of ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate (CID 6710236) is ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)OCC=Cc2ccc(CCCCCCO)o2)c1.
What is the InChIKey of ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate?
The InChIKey is JUZOQHVRIHXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-2-28-22(26)18-9-7-10-19(17-18)24-23(27)29-16-8-12-21-14-13-20(30-21)11-5-3-4-6-15-25/h7-10,12-14,17,25H,2-6,11,15-16H2,1H3,(H,24,27).
What are the key properties of ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate?
ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate has a molecular weight of 415.49 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]benzoate is sourced from PubChem (CID 6710236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).