ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate

C28H35NO5 — CID 91387000

IUPACethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCC(=O)C3)c(C=C(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C28H35NO5/c1-4-6-15-32-16-17-34-26-10-7-22(8-11-26)23-9-12-27(29-14-13-25(30)20-29)24(19-23)18-21(3)28(31)33-5-2/h7-12,18-19H,4-6,13-17,20H2,1-3H3
InChIKeyCEZGHFFTKPLWNJ-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.29
Rot. Bonds12

About ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate

ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (PubChem CID 91387000) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
PubChem CID91387000
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCC(=O)C3)c(C=C(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C28H35NO5/c1-4-6-15-32-16-17-34-26-10-7-22(8-11-26)23-9-12-27(29-14-13-25(30)20-29)24(19-23)18-21(3)28(31)33-5-2/h7-12,18-19H,4-6,13-17,20H2,1-3H3
InChIKeyCEZGHFFTKPLWNJ-UHFFFAOYSA-N
XLogP5.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
CID 91166231
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
CID 23090991
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
CID 91323486
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
CID 23091014
ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
CID 86606639
ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 86606664
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91327228
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (CID 91387000) is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is CCCCOCCOc1ccc(-c2ccc(N3CCC(=O)C3)c(C=C(C)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The InChIKey is CEZGHFFTKPLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-4-6-15-32-16-17-34-26-10-7-22(8-11-26)23-9-12-27(29-14-13-25(30)20-29)24(19-23)18-21(3)28(31)33-5-2/h7-12,18-19H,4-6,13-17,20H2,1-3H3.
What are the key properties of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate has a molecular weight of 465.59 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).