ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate

C29H30BrFO6 — CID 54563713

IUPACethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C29H30BrFO6/c1-3-35-28(33)13-7-19-5-11-26(32)23(15-19)24-16-20(8-14-29(34)36-4-2)6-12-27(24)37-18-21-9-10-22(30)17-25(21)31/h5-6,9-12,15-17,32H,3-4,7-8,13-14,18H2,1-2H3
InChIKeyZSJFILQYINCJOP-UHFFFAOYSA-N
MW573.46 g/mol
LogP6.53
Rot. Bonds12

About ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate

ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate (PubChem CID 54563713) has the molecular formula C29H30BrFO6 and a molecular weight of 573.46 g/mol. Its IUPAC name is ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate
PubChem CID54563713
Molecular FormulaC29H30BrFO6
Molecular Weight573.46 g/mol
Exact Mass572.12
IUPAC Nameethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C29H30BrFO6/c1-3-35-28(33)13-7-19-5-11-26(32)23(15-19)24-16-20(8-14-29(34)36-4-2)6-12-27(24)37-18-21-9-10-22(30)17-25(21)31/h5-6,9-12,15-17,32H,3-4,7-8,13-14,18H2,1-2H3
InChIKeyZSJFILQYINCJOP-UHFFFAOYSA-N
XLogP6.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.46
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
CID 54494759
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-one
CID 115495326

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate (CID 54563713) is ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate is CCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCc2ccc(Br)cc2F)c1.
What is the InChIKey of ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate?
The InChIKey is ZSJFILQYINCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFO6/c1-3-35-28(33)13-7-19-5-11-26(32)23(15-19)24-16-20(8-14-29(34)36-4-2)6-12-27(24)37-18-21-9-10-22(30)17-25(21)31/h5-6,9-12,15-17,32H,3-4,7-8,13-14,18H2,1-2H3.
What are the key properties of ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate?
ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate has a molecular weight of 573.46 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 54563713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).