ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C33H40O4 — CID 66660890

IUPACethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C33H40O4/c1-6-36-31(35)24-11-9-23(10-12-24)25-14-16-30(37-20-8-7-19-34)27(21-25)26-13-15-28-29(22-26)33(4,5)18-17-32(28,2)3/h9-16,21-22,34H,6-8,17-20H2,1-5H3
InChIKeyNBCZRQOTMXSRIZ-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.70
Rot. Bonds9

About ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 66660890) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
PubChem CID66660890
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Nameethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C33H40O4/c1-6-36-31(35)24-11-9-23(10-12-24)25-14-16-30(37-20-8-7-19-34)27(21-25)26-13-15-28-29(22-26)33(4,5)18-17-32(28,2)3/h9-16,21-22,34H,6-8,17-20H2,1-5H3
InChIKeyNBCZRQOTMXSRIZ-UHFFFAOYSA-N
XLogP7.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 11376167
ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66857025
2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 11353776
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 11204655
3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide
CID 66857823
3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid
CID 11342423
ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
CID 171749634
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
CID 69130640
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol
CID 90890729
3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol
CID 142643192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 66660890) is ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The InChIKey is NBCZRQOTMXSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-6-36-31(35)24-11-9-23(10-12-24)25-14-16-30(37-20-8-7-19-34)27(21-25)26-13-15-28-29(22-26)33(4,5)18-17-32(28,2)3/h9-16,21-22,34H,6-8,17-20H2,1-5H3.
What are the key properties of ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 500.68 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 66660890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).