ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

C29H30Cl2O4 — CID 91275416

IUPACethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1)OCC
InChIInChI=1S/C29H30Cl2O4/c1-4-33-28(29(32)34-5-2)16-21-6-12-27(13-7-21)35-15-14-20(3)22-8-10-23(11-9-22)24-17-25(30)19-26(31)18-24/h6-14,17-19,28H,4-5,15-16H2,1-3H3/t28-/m0/s1
InChIKeyQOXMQQIBIBETBL-NDEPHWFRSA-N
MW513.46 g/mol
LogP7.65
Rot. Bonds11

About ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (PubChem CID 91275416) has the molecular formula C29H30Cl2O4 and a molecular weight of 513.46 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
PubChem CID91275416
Molecular FormulaC29H30Cl2O4
Molecular Weight513.46 g/mol
Exact Mass512.15
IUPAC Nameethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1)OCC
InChIInChI=1S/C29H30Cl2O4/c1-4-33-28(29(32)34-5-2)16-21-6-12-27(13-7-21)35-15-14-20(3)22-8-10-23(11-9-22)24-17-25(30)19-26(31)18-24/h6-14,17-19,28H,4-5,15-16H2,1-3H3/t28-/m0/s1
InChIKeyQOXMQQIBIBETBL-NDEPHWFRSA-N
XLogP7.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90904748
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
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
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
ethyl (2S)-3-[4-[3-(2,4-diphenylphenyl)but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90940529
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
CID 22557556
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (CID 91275416) is ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is QOXMQQIBIBETBL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30Cl2O4/c1-4-33-28(29(32)34-5-2)16-21-6-12-27(13-7-21)35-15-14-20(3)22-8-10-23(11-9-22)24-17-25(30)19-26(31)18-24/h6-14,17-19,28H,4-5,15-16H2,1-3H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 513.46 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 91275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).