3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol

C16H20O4 — CID 151162901

IUPAC3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol
SMILESCOC1=CC(O)(O)CC(CCc2ccc(OC)cc2)=C1
InChIInChI=1S/C16H20O4/c1-19-14-7-5-12(6-8-14)3-4-13-9-15(20-2)11-16(17,18)10-13/h5-9,11,17-18H,3-4,10H2,1-2H3
InChIKeyNAQIRJAQQQECJE-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.17
Rot. Bonds5

About 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol

3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol (PubChem CID 151162901) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol
PubChem CID151162901
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol
SMILESCOC1=CC(O)(O)CC(CCc2ccc(OC)cc2)=C1
InChIInChI=1S/C16H20O4/c1-19-14-7-5-12(6-8-14)3-4-13-9-15(20-2)11-16(17,18)10-13/h5-9,11,17-18H,3-4,10H2,1-2H3
InChIKeyNAQIRJAQQQECJE-UHFFFAOYSA-N
XLogP2.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[2-(4-methoxyphenyl)ethyl]phenol
CID 172870864
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
1-(3-fluoropropyl)-4-(4-methoxyphenyl)benzene
CID 139457109
ethane;1-methoxy-4-propylbenzene
CID 142085762
dihydroxy-[2-(4-methoxyphenyl)ethyl]azanium
CID 163155275
CID 175604529
CID 175604529
(4-methoxyphenyl)methanol
CID 7738
N-[2-(4-methoxyphenyl)ethyl]-1-methylcyclopentan-1-amine
CID 65447286
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol (CID 151162901) is 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol is COC1=CC(O)(O)CC(CCc2ccc(OC)cc2)=C1.
What is the InChIKey of 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol?
The InChIKey is NAQIRJAQQQECJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-14-7-5-12(6-8-14)3-4-13-9-15(20-2)11-16(17,18)10-13/h5-9,11,17-18H,3-4,10H2,1-2H3.
What are the key properties of 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol?
3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol has a molecular weight of 276.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 151162901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).