2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

C28H37NO3 — CID 59224480

IUPAC2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C28H37NO3/c1-6-7-8-25(30)29-22-12-9-20(10-13-22)15-18-32-26(31)21-11-14-23-24(19-21)28(4,5)17-16-27(23,2)3/h9-14,19H,6-8,15-18H2,1-5H3,(H,29,30)
InChIKeyYBWHVASPLZGSPI-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.56
Rot. Bonds8

About 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 59224480) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID59224480
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C28H37NO3/c1-6-7-8-25(30)29-22-12-9-20(10-13-22)15-18-32-26(31)21-11-14-23-24(19-21)28(4,5)17-16-27(23,2)3/h9-14,19H,6-8,15-18H2,1-5H3,(H,29,30)
InChIKeyYBWHVASPLZGSPI-UHFFFAOYSA-N
XLogP6.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224486
2-[4-(propylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 24883342
2-[4-(propan-2-ylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224525
2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224543
2-[4-(cyclobutylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224491
2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate
CID 143672650
butyl 4-(decanoylamino)benzoate
CID 3404776
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (CID 59224480) is 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is CCCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is YBWHVASPLZGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-6-7-8-25(30)29-22-12-9-20(10-13-22)15-18-32-26(31)21-11-14-23-24(19-21)28(4,5)17-16-27(23,2)3/h9-14,19H,6-8,15-18H2,1-5H3,(H,29,30).
What are the key properties of 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 435.61 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 59224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).