methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate

C27H33NO4 — CID 143443658

IUPACmethyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate
SMILESCCNC(=O)CC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H33NO4/c1-3-28-25(30)19-27(16-17-27)15-14-21(8-11-22-6-4-5-7-24(22)29)18-20-9-12-23(13-10-20)26(31)32-2/h4-13,21,29H,3,14-19H2,1-2H3,(H,28,30)/b11-8+
InChIKeySUEZBIIAHITKOR-DHZHZOJOSA-N
MW435.56 g/mol
LogP5.14
Rot. Bonds11

About methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate

methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate (PubChem CID 143443658) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate
PubChem CID143443658
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namemethyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate
SMILESCCNC(=O)CC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H33NO4/c1-3-28-25(30)19-27(16-17-27)15-14-21(8-11-22-6-4-5-7-24(22)29)18-20-9-12-23(13-10-20)26(31)32-2/h4-13,21,29H,3,14-19H2,1-2H3,(H,28,30)/b11-8+
InChIKeySUEZBIIAHITKOR-DHZHZOJOSA-N
XLogP5.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate (CID 143443658) is methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate is CCNC(=O)CC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate?
The InChIKey is SUEZBIIAHITKOR-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-28-25(30)19-27(16-17-27)15-14-21(8-11-22-6-4-5-7-24(22)29)18-20-9-12-23(13-10-20)26(31)32-2/h4-13,21,29H,3,14-19H2,1-2H3,(H,28,30)/b11-8+.
What are the key properties of methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate?
methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate has a molecular weight of 435.56 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate is sourced from PubChem (CID 143443658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).