ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

C29H31ClO4 — CID 90904748

IUPACethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)OCC
InChIInChI=1S/C29H31ClO4/c1-4-32-28(29(31)33-5-2)20-22-6-16-27(17-7-22)34-19-18-21(3)23-8-10-24(11-9-23)25-12-14-26(30)15-13-25/h6-18,28H,4-5,19-20H2,1-3H3/t28-/m0/s1
InChIKeyCEGIJQVKAZKLEU-NDEPHWFRSA-N
MW479.02 g/mol
LogP7.00
Rot. Bonds11

About ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (PubChem CID 90904748) has the molecular formula C29H31ClO4 and a molecular weight of 479.02 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
PubChem CID90904748
Molecular FormulaC29H31ClO4
Molecular Weight479.02 g/mol
Exact Mass478.19
IUPAC Nameethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)OCC
InChIInChI=1S/C29H31ClO4/c1-4-32-28(29(31)33-5-2)20-22-6-16-27(17-7-22)34-19-18-21(3)23-8-10-24(11-9-23)25-12-14-26(30)15-13-25/h6-18,28H,4-5,19-20H2,1-3H3/t28-/m0/s1
InChIKeyCEGIJQVKAZKLEU-NDEPHWFRSA-N
XLogP7.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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 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
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
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-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (CID 90904748) is ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCC=C(C)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is CEGIJQVKAZKLEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31ClO4/c1-4-32-28(29(31)33-5-2)20-22-6-16-27(17-7-22)34-19-18-21(3)23-8-10-24(11-9-23)25-12-14-26(30)15-13-25/h6-18,28H,4-5,19-20H2,1-3H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?
ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 479.02 g/mol, XLogP of 7.00, 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-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 90904748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).