ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate

C20H27NO4 — CID 22904018

IUPACethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1ccc2c(c1)C=C(C)C(C)(C)O2
InChIInChI=1S/C20H27NO4/c1-5-24-18(22)8-6-7-11-21-19(23)15-9-10-17-16(13-15)12-14(2)20(3,4)25-17/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,23)
InChIKeyQKVYWLGYPKDOTQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.72
Rot. Bonds7

About ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate

ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate (PubChem CID 22904018) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate
PubChem CID22904018
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1ccc2c(c1)C=C(C)C(C)(C)O2
InChIInChI=1S/C20H27NO4/c1-5-24-18(22)8-6-7-11-21-19(23)15-9-10-17-16(13-15)12-14(2)20(3,4)25-17/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,23)
InChIKeyQKVYWLGYPKDOTQ-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]butanoate
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ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
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methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
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ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate (CID 22904018) is ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate is CCOC(=O)CCCCNC(=O)c1ccc2c(c1)C=C(C)C(C)(C)O2.
What is the InChIKey of ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate?
The InChIKey is QKVYWLGYPKDOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-24-18(22)8-6-7-11-21-19(23)15-9-10-17-16(13-15)12-14(2)20(3,4)25-17/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,23).
What are the key properties of ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate?
ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate has a molecular weight of 345.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2,3-trimethylchromene-6-carbonyl)amino]pentanoate is sourced from PubChem (CID 22904018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).