1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane

C29H38O3 — CID 170320636

IUPAC1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
SMILESCCCCOc1cccc(-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1
InChIInChI=1S/C29H38O3/c1-4-5-9-31-25-8-6-7-24(15-25)26-10-20(2)11-27(28(26)32-19-30-3)29-16-21-12-22(17-29)14-23(13-21)18-29/h6-8,10-11,15,21-23H,4-5,9,12-14,16-19H2,1-3H3
InChIKeyRHQRBYVJVBZZFP-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.29
Rot. Bonds9

About 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane

1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane (PubChem CID 170320636) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
PubChem CID170320636
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
SMILESCCCCOc1cccc(-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1
InChIInChI=1S/C29H38O3/c1-4-5-9-31-25-8-6-7-24(15-25)26-10-20(2)11-27(28(26)32-19-30-3)29-16-21-12-22(17-29)14-23(13-21)18-29/h6-8,10-11,15,21-23H,4-5,9,12-14,16-19H2,1-3H3
InChIKeyRHQRBYVJVBZZFP-UHFFFAOYSA-N
XLogP7.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
CID 170320650
1-[3-(2-bromo-5-dodecoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
CID 170320626
[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane
CID 174144865
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
1,2,3-tris(3-butoxyphenyl)anthracene
CID 150015640
9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
CID 101242540
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;1-(3-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;1-(4-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160622092
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562
1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane
CID 154681523
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The IUPAC name of 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane (CID 170320636) is 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane.
What is the SMILES notation for 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The canonical SMILES for 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane is CCCCOc1cccc(-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1.
What is the InChIKey of 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The InChIKey is RHQRBYVJVBZZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O3/c1-4-5-9-31-25-8-6-7-24(15-25)26-10-20(2)11-27(28(26)32-19-30-3)29-16-21-12-22(17-29)14-23(13-21)18-29/h6-8,10-11,15,21-23H,4-5,9,12-14,16-19H2,1-3H3.
What are the key properties of 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane has a molecular weight of 434.62 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane is sourced from PubChem (CID 170320636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).