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

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

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Related Compounds

ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol
CID 91453586
4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid
CID 70316353
ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate
CID 74018138
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
ethyl-[2-(ethylamino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
CID 8682443
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820

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).