ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

C32H38O4 — CID 58990560

IUPACethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCCC3CC(=O)OCC)cc1
InChIInChI=1S/C32H38O4/c1-4-6-18-35-31-17-10-23(3)19-30(31)25-13-11-24(12-14-25)22-36-28-15-16-29-26(20-28)8-7-9-27(29)21-32(33)34-5-2/h10-17,19-20,27H,4-9,18,21-22H2,1-3H3
InChIKeyAWTZNRRCAMELSL-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.79
Rot. Bonds11

About ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (PubChem CID 58990560) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
PubChem CID58990560
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Nameethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCCC3CC(=O)OCC)cc1
InChIInChI=1S/C32H38O4/c1-4-6-18-35-31-17-10-23(3)19-30(31)25-13-11-24(12-14-25)22-36-28-15-16-29-26(20-28)8-7-9-27(29)21-32(33)34-5-2/h10-17,19-20,27H,4-9,18,21-22H2,1-3H3
InChIKeyAWTZNRRCAMELSL-UHFFFAOYSA-N
XLogP7.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (CID 58990560) is ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCCC3CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is AWTZNRRCAMELSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-4-6-18-35-31-17-10-23(3)19-30(31)25-13-11-24(12-14-25)22-36-28-15-16-29-26(20-28)8-7-9-27(29)21-32(33)34-5-2/h10-17,19-20,27H,4-9,18,21-22H2,1-3H3.
What are the key properties of ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 486.65 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 58990560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).