methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate

C24H24ClFO4 — CID 19349946

IUPACmethyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc(Cl)c(F)c1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H24ClFO4/c1-28-22-12-10-17(14-23(22)30-19-5-3-4-6-19)18(15-24(27)29-2)9-7-16-8-11-20(25)21(26)13-16/h8,10-14,18-19H,3-6,15H2,1-2H3
InChIKeyCQTRMXDDXULUNI-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.51
Rot. Bonds6

About methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate

methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate (PubChem CID 19349946) has the molecular formula C24H24ClFO4 and a molecular weight of 430.90 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
PubChem CID19349946
Molecular FormulaC24H24ClFO4
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Namemethyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc(Cl)c(F)c1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H24ClFO4/c1-28-22-12-10-17(14-23(22)30-19-5-3-4-6-19)18(15-24(27)29-2)9-7-16-8-11-20(25)21(26)13-16/h8,10-14,18-19H,3-6,15H2,1-2H3
InChIKeyCQTRMXDDXULUNI-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate
CID 19349974
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
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
3-(3-cyclopentyloxy-4-methoxyphenyl)-1-methoxyprop-2-yn-1-ol
CID 70230773
2,4-dichloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-5-fluorobenzamide
CID 31871992
2-(3-chloro-4-fluorophenoxy)-N-(3-cyclopentyloxy-4-methoxyphenyl)acetamide
CID 31873416
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683
2-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-difluorobenzamide
CID 31870921
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate?
The IUPAC name of methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate (CID 19349946) is methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate.
What is the SMILES notation for methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate?
The canonical SMILES for methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate is COC(=O)CC(C#Cc1ccc(Cl)c(F)c1)c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate?
The InChIKey is CQTRMXDDXULUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO4/c1-28-22-12-10-17(14-23(22)30-19-5-3-4-6-19)18(15-24(27)29-2)9-7-16-8-11-20(25)21(26)13-16/h8,10-14,18-19H,3-6,15H2,1-2H3.
What are the key properties of methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate?
methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate has a molecular weight of 430.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate is sourced from PubChem (CID 19349946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).