[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

C23H25NO6 — CID 46638835

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3C2)cc1
InChIInChI=1S/C23H25NO6/c1-2-3-12-28-22(26)16-8-10-19(11-9-16)24-21(25)15-30-23(27)18-13-17-6-4-5-7-20(17)29-14-18/h4-11,18H,2-3,12-15H2,1H3,(H,24,25)
InChIKeyQTTANBRBMUYSLC-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.38
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46638835) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46638835
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3C2)cc1
InChIInChI=1S/C23H25NO6/c1-2-3-12-28-22(26)16-8-10-19(11-9-16)24-21(25)15-30-23(27)18-13-17-6-4-5-7-20(17)29-14-18/h4-11,18H,2-3,12-15H2,1H3,(H,24,25)
InChIKeyQTTANBRBMUYSLC-UHFFFAOYSA-N
XLogP3.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
CID 9243838
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701387
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381673
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46638835) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3C2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QTTANBRBMUYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-2-3-12-28-22(26)16-8-10-19(11-9-16)24-21(25)15-30-23(27)18-13-17-6-4-5-7-20(17)29-14-18/h4-11,18H,2-3,12-15H2,1H3,(H,24,25).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46638835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).