(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C27H36O4 — CID 19069952

IUPAC(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-18-30-25-14-16-26(17-15-25)31-27(29)23-11-10-22-20-24(28)13-12-21(22)19-23/h12-17,20,23,28H,2-11,18-19H2,1H3
InChIKeyKXYQAMIPTYHHBL-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.62
Rot. Bonds12

About (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 19069952) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID19069952
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-18-30-25-14-16-26(17-15-25)31-27(29)23-11-10-22-20-24(28)13-12-21(22)19-23/h12-17,20,23,28H,2-11,18-19H2,1H3
InChIKeyKXYQAMIPTYHHBL-UHFFFAOYSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
(4-prop-2-enoylphenyl) 6-propoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 59695922
4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid
CID 23297278
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 139654140
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 19069952) is (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(OC(=O)C2CCc3cc(O)ccc3C2)cc1.
What is the InChIKey of (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is KXYQAMIPTYHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-9-18-30-25-14-16-26(17-15-25)31-27(29)23-11-10-22-20-24(28)13-12-21(22)19-23/h12-17,20,23,28H,2-11,18-19H2,1H3.
What are the key properties of (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 424.58 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 19069952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).