2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C30H34O4 — CID 44572096

IUPAC2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C30H34O4/c1-3-4-16-33-29-15-8-21(2)17-28(29)23-11-9-22(10-12-23)20-34-26-13-14-27-24(18-26)6-5-7-25(27)19-30(31)32/h8-15,17-18,25H,3-7,16,19-20H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyDCTJXVVBXQEBIQ-VWLOTQADSA-N
MW458.60 g/mol
LogP7.31
Rot. Bonds10

About 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 44572096) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID44572096
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C30H34O4/c1-3-4-16-33-29-15-8-21(2)17-28(29)23-11-9-22(10-12-23)20-34-26-13-14-27-24(18-26)6-5-7-25(27)19-30(31)32/h8-15,17-18,25H,3-7,16,19-20H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyDCTJXVVBXQEBIQ-VWLOTQADSA-N
XLogP7.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 44572096) is 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC[C@H]3CC(=O)O)cc1.
What is the InChIKey of 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is DCTJXVVBXQEBIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-4-16-33-29-15-8-21(2)17-28(29)23-11-9-22(10-12-23)20-34-26-13-14-27-24(18-26)6-5-7-25(27)19-30(31)32/h8-15,17-18,25H,3-7,16,19-20H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 44572096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).