ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate

C30H33BrO4 — CID 10280334

IUPACethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C(C)=C(\C)c2ccc(-c3ccc(Br)cc3)cc2)cc1)OCC
InChIInChI=1S/C30H33BrO4/c1-5-33-29(30(32)34-6-2)19-23-7-17-28(18-8-23)35-20-21(3)22(4)24-9-11-25(12-10-24)26-13-15-27(31)16-14-26/h7-18,29H,5-6,19-20H2,1-4H3/b22-21+
InChIKeyOBTDIBXJQWVGMH-QURGRASLSA-N
MW537.49 g/mol
LogP7.50
Rot. Bonds11

About ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate (PubChem CID 10280334) has the molecular formula C30H33BrO4 and a molecular weight of 537.49 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate
PubChem CID10280334
Molecular FormulaC30H33BrO4
Molecular Weight537.49 g/mol
Exact Mass536.16
IUPAC Nameethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C(C)=C(\C)c2ccc(-c3ccc(Br)cc3)cc2)cc1)OCC
InChIInChI=1S/C30H33BrO4/c1-5-33-29(30(32)34-6-2)19-23-7-17-28(18-8-23)35-20-21(3)22(4)24-9-11-25(12-10-24)26-13-15-27(31)16-14-26/h7-18,29H,5-6,19-20H2,1-4H3/b22-21+
InChIKeyOBTDIBXJQWVGMH-QURGRASLSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90904748
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416
ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate (CID 10280334) is ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OC/C(C)=C(\C)c2ccc(-c3ccc(Br)cc3)cc2)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is OBTDIBXJQWVGMH-QURGRASLSA-N. The full InChI is InChI=1S/C30H33BrO4/c1-5-33-29(30(32)34-6-2)19-23-7-17-28(18-8-23)35-20-21(3)22(4)24-9-11-25(12-10-24)26-13-15-27(31)16-14-26/h7-18,29H,5-6,19-20H2,1-4H3/b22-21+.
What are the key properties of ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 537.49 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 10280334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).