methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate

C30H28O6 — CID 19349943

IUPACmethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc2c(c1)Oc1ccccc1O2)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C30H28O6/c1-32-24-16-14-21(18-29(24)34-23-7-3-4-8-23)22(19-30(31)33-2)13-11-20-12-15-27-28(17-20)36-26-10-6-5-9-25(26)35-27/h5-6,9-10,12,14-18,22-23H,3-4,7-8,19H2,1-2H3
InChIKeyZLYVZUSVTMDHLT-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.61
Rot. Bonds6

About methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate

methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate (PubChem CID 19349943) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
PubChem CID19349943
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Namemethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc2c(c1)Oc1ccccc1O2)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C30H28O6/c1-32-24-16-14-21(18-29(24)34-23-7-3-4-8-23)22(19-30(31)33-2)13-11-20-12-15-27-28(17-20)36-26-10-6-5-9-25(26)35-27/h5-6,9-10,12,14-18,22-23H,3-4,7-8,19H2,1-2H3
InChIKeyZLYVZUSVTMDHLT-UHFFFAOYSA-N
XLogP6.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
CID 19349946
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate
CID 19349974
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
3-(3-cyclopentyloxy-4-methoxyphenyl)-1-methoxyprop-2-yn-1-ol
CID 70230773
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
CID 54196783
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate?
The IUPAC name of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate (CID 19349943) is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate.
What is the SMILES notation for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate?
The canonical SMILES for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate is COC(=O)CC(C#Cc1ccc2c(c1)Oc1ccccc1O2)c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate?
The InChIKey is ZLYVZUSVTMDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-32-24-16-14-21(18-29(24)34-23-7-3-4-8-23)22(19-30(31)33-2)13-11-20-12-15-27-28(17-20)36-26-10-6-5-9-25(26)35-27/h5-6,9-10,12,14-18,22-23H,3-4,7-8,19H2,1-2H3.
What are the key properties of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate?
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate has a molecular weight of 484.55 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate is sourced from PubChem (CID 19349943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).