ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate

C32H38O4 — CID 22557617

IUPACethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(C)C)cc3)cc2)cc1)OCC
InChIInChI=1S/C32H38O4/c1-6-34-31(32(33)35-7-2)22-25-8-18-30(19-9-25)36-21-20-24(5)27-12-16-29(17-13-27)28-14-10-26(11-15-28)23(3)4/h8-20,23,31H,6-7,21-22H2,1-5H3/b24-20+
InChIKeyDIQVQKCKWOJJRT-HIXSDJFHSA-N
MW486.65 g/mol
LogP7.47
Rot. Bonds12

About ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate (PubChem CID 22557617) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
PubChem CID22557617
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Nameethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(C)C)cc3)cc2)cc1)OCC
InChIInChI=1S/C32H38O4/c1-6-34-31(32(33)35-7-2)22-25-8-18-30(19-9-25)36-21-20-24(5)27-12-16-29(17-13-27)28-14-10-26(11-15-28)23(3)4/h8-20,23,31H,6-7,21-22H2,1-5H3/b24-20+
InChIKeyDIQVQKCKWOJJRT-HIXSDJFHSA-N
XLogP7.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.47
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 (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 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
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10117177
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
CID 22557556
ethyl (2S)-3-[4-[3-(2,4-diphenylphenyl)but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90940529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate (CID 22557617) is ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(C)C)cc3)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate?
The InChIKey is DIQVQKCKWOJJRT-HIXSDJFHSA-N. The full InChI is InChI=1S/C32H38O4/c1-6-34-31(32(33)35-7-2)22-25-8-18-30(19-9-25)36-21-20-24(5)27-12-16-29(17-13-27)28-14-10-26(11-15-28)23(3)4/h8-20,23,31H,6-7,21-22H2,1-5H3/b24-20+.
What are the key properties of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate has a molecular weight of 486.65 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 22557617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).