ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate

C27H26FNO4 — CID 59314411

IUPACethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cc(F)c3ccccc3c2OC2CCC2)Cc2ccccc2C1
InChIInChI=1S/C27H26FNO4/c1-2-32-26(31)27(15-17-8-3-4-9-18(17)16-27)29-25(30)22-14-23(28)20-12-5-6-13-21(20)24(22)33-19-10-7-11-19/h3-6,8-9,12-14,19H,2,7,10-11,15-16H2,1H3,(H,29,30)
InChIKeyZLGNSISDYYVZRW-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.74
Rot. Bonds6

About ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate

ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 59314411) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID59314411
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Nameethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cc(F)c3ccccc3c2OC2CCC2)Cc2ccccc2C1
InChIInChI=1S/C27H26FNO4/c1-2-32-26(31)27(15-17-8-3-4-9-18(17)16-27)29-25(30)22-14-23(28)20-12-5-6-13-21(20)24(22)33-19-10-7-11-19/h3-6,8-9,12-14,19H,2,7,10-11,15-16H2,1H3,(H,29,30)
InChIKeyZLGNSISDYYVZRW-UHFFFAOYSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate (CID 59314411) is ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)c2cc(F)c3ccccc3c2OC2CCC2)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is ZLGNSISDYYVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-2-32-26(31)27(15-17-8-3-4-9-18(17)16-27)29-25(30)22-14-23(28)20-12-5-6-13-21(20)24(22)33-19-10-7-11-19/h3-6,8-9,12-14,19H,2,7,10-11,15-16H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 59314411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).