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

C27H35NO3 — CID 59224486

IUPAC2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H35NO3/c1-6-7-24(29)28-21-11-8-19(9-12-21)14-17-31-25(30)20-10-13-22-23(18-20)27(4,5)16-15-26(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,29)
InChIKeyGIIQRCXHWLEQRD-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.17
Rot. Bonds7

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

2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 59224486) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID59224486
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H35NO3/c1-6-7-24(29)28-21-11-8-19(9-12-21)14-17-31-25(30)20-10-13-22-23(18-20)27(4,5)16-15-26(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,29)
InChIKeyGIIQRCXHWLEQRD-UHFFFAOYSA-N
XLogP6.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224480
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
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
2-[4-(butanoylamino)phenyl]ethyl formate
CID 87851880
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (CID 59224486) is 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is CCCC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is GIIQRCXHWLEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-6-7-24(29)28-21-11-8-19(9-12-21)14-17-31-25(30)20-10-13-22-23(18-20)27(4,5)16-15-26(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 59224486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).