6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C34H42O4 — CID 19070004

IUPAC6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-22-37-32-19-16-28(17-20-32)27-12-10-26(11-13-27)25-38-33-21-18-29-23-31(34(35)36)15-14-30(29)24-33/h10-13,16-21,24,31H,2-9,14-15,22-23,25H2,1H3,(H,35,36)
InChIKeyZEVDUONIIFCYQD-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.64
Rot. Bonds15

About 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 19070004) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID19070004
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-22-37-32-19-16-28(17-20-32)27-12-10-26(11-13-27)25-38-33-21-18-29-23-31(34(35)36)15-14-30(29)24-33/h10-13,16-21,24,31H,2-9,14-15,22-23,25H2,1H3,(H,35,36)
InChIKeyZEVDUONIIFCYQD-UHFFFAOYSA-N
XLogP8.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.64
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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Related Compounds

6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 160786263
6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 58990655
6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 67617221
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene
CID 88500997

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 19070004) is 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1.
What is the InChIKey of 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is ZEVDUONIIFCYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-22-37-32-19-16-28(17-20-32)27-12-10-26(11-13-27)25-38-33-21-18-29-23-31(34(35)36)15-14-30(29)24-33/h10-13,16-21,24,31H,2-9,14-15,22-23,25H2,1H3,(H,35,36).
What are the key properties of 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 514.71 g/mol, XLogP of 8.64, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 19070004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).