ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate

C27H28BrFO5 — CID 19375831

IUPACethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1OCCCOc1cc(OC)c(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C27H28BrFO5/c1-3-32-27(30)14-11-20-7-4-5-8-24(20)33-15-6-16-34-26-18-25(31-2)22(17-23(26)28)19-9-12-21(29)13-10-19/h4-5,7-10,12-13,17-18H,3,6,11,14-16H2,1-2H3
InChIKeyHPHCWXKGWNPAQK-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.61
Rot. Bonds12

About ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate

ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate (PubChem CID 19375831) has the molecular formula C27H28BrFO5 and a molecular weight of 531.42 g/mol. Its IUPAC name is ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate
PubChem CID19375831
Molecular FormulaC27H28BrFO5
Molecular Weight531.42 g/mol
Exact Mass530.11
IUPAC Nameethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1OCCCOc1cc(OC)c(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C27H28BrFO5/c1-3-32-27(30)14-11-20-7-4-5-8-24(20)33-15-6-16-34-26-18-25(31-2)22(17-23(26)28)19-9-12-21(29)13-10-19/h4-5,7-10,12-13,17-18H,3,6,11,14-16H2,1-2H3
InChIKeyHPHCWXKGWNPAQK-UHFFFAOYSA-N
XLogP6.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate with MolForge

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Related Compounds

3-(2-(3-(2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy)propoxy)phenyl)propionic acid
CID 10160327
3-[2-[3-[2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid
CID 11798501
8-Bromo-6-methyl-3-(3'',5''-dimethoxyphenyl)coumarin
CID 46933991
{(S)-6-[(R)-4-(4-bromo-phenoxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722103
(E)-4-(3-(5-Bromo-4-hydroxy-2-methoxyphenyl)acryloyl)phenyl-4-bromobenzoate
CID 54581870
(E)-4-(3-(5-Bromo-4-hydroxy-2-methoxyphenyl)acryloyl)phenyl benzoate
CID 54584777
(E)-4-(3-(5-Bromo-4-hydroxy-2-methoxyphenyl)acryloyl)phenyl-4-tert-butylbenzoate
CID 54584778
(E)-1-(4-(Benzyloxy)phenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 54587733
3-Benzyl-8-bromo-5-methoxychromen-2-one
CID 16067244
(E)-4-(4-(3-(5-Bromo-4-hydroxy-2-methoxyphenyl)acryloyl)phenoxy)butanoic acid
CID 54582803
Ethyl-(E)-4-(4-(3-(5-bromo-4-hydroxy-2-methoxyphenyl)acryloyl)phenoxy)butanoate
CID 54586696
3-(2-Bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one
CID 56594234

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate (CID 19375831) is ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate is CCOC(=O)CCc1ccccc1OCCCOc1cc(OC)c(-c2ccc(F)cc2)cc1Br.
What is the InChIKey of ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate?
The InChIKey is HPHCWXKGWNPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFO5/c1-3-32-27(30)14-11-20-7-4-5-8-24(20)33-15-6-16-34-26-18-25(31-2)22(17-23(26)28)19-9-12-21(29)13-10-19/h4-5,7-10,12-13,17-18H,3,6,11,14-16H2,1-2H3.
What are the key properties of ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate?
ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate has a molecular weight of 531.42 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy]propoxy]phenyl]propanoate is sourced from PubChem (CID 19375831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).