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

C40H44O7 — CID 160786263

IUPAC6-[[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
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC(C(=O)O)C3)cc1.O=C(O)C1CCc2cc(O)ccc2C1
InChIInChI=1S/C29H32O4.C11H12O3/c1-3-4-15-32-28-14-5-20(2)16-27(28)22-8-6-21(7-9-22)19-33-26-13-12-23-17-25(29(30)31)11-10-24(23)18-26;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h5-9,12-14,16,18,25H,3-4,10-11,15,17,19H2,1-2H3,(H,30,31);3-4,6,9,12H,1-2,5H2,(H,13,14)
InChIKeySBGAWTXKSLVYNA-UHFFFAOYSA-N
MW636.78 g/mol
LogP8.19
Rot. Bonds10

About 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

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 (PubChem CID 160786263) has the molecular formula C40H44O7 and a molecular weight of 636.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID160786263
Molecular FormulaC40H44O7
Molecular Weight636.78 g/mol
Exact Mass636.31
IUPAC Name6-[[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
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC(C(=O)O)C3)cc1.O=C(O)C1CCc2cc(O)ccc2C1
InChIInChI=1S/C29H32O4.C11H12O3/c1-3-4-15-32-28-14-5-20(2)16-27(28)22-8-6-21(7-9-22)19-33-26-13-12-23-17-25(29(30)31)11-10-24(23)18-26;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h5-9,12-14,16,18,25H,3-4,10-11,15,17,19H2,1-2H3,(H,30,31);3-4,6,9,12H,1-2,5H2,(H,13,14)
InChIKeySBGAWTXKSLVYNA-UHFFFAOYSA-N
XLogP8.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 58990655
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1-butyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 143541198
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
CID 58990606
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 58990548
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
ethyl 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate;ethyl 2-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate
CID 129285095
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 15604429
2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
CID 159391916
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)CCC(C(=O)O)C3)cc1.O=C(O)C1CCc2cc(O)ccc2C1.
What is the InChIKey of 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?
The InChIKey is SBGAWTXKSLVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4.C11H12O3/c1-3-4-15-32-28-14-5-20(2)16-27(28)22-8-6-21(7-9-22)19-33-26-13-12-23-17-25(29(30)31)11-10-24(23)18-26;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h5-9,12-14,16,18,25H,3-4,10-11,15,17,19H2,1-2H3,(H,30,31);3-4,6,9,12H,1-2,5H2,(H,13,14).
What are the key properties of 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?
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 has a molecular weight of 636.78 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160786263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).