ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate

C30H41NO4 — CID 86606626

IUPACethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCCCCCC3)c(/C=C/C(=O)OCC)c2)cc1
InChIInChI=1S/C30H41NO4/c1-3-5-21-33-22-23-35-28-15-11-25(12-16-28)26-13-17-29(31-19-9-7-6-8-10-20-31)27(24-26)14-18-30(32)34-4-2/h11-18,24H,3-10,19-23H2,1-2H3/b18-14+
InChIKeyCNJSXLVJRYIWFJ-NBVRZTHBSA-N
MW479.66 g/mol
LogP6.90
Rot. Bonds12

About ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate (PubChem CID 86606626) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
PubChem CID86606626
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Nameethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCCCCCC3)c(/C=C/C(=O)OCC)c2)cc1
InChIInChI=1S/C30H41NO4/c1-3-5-21-33-22-23-35-28-15-11-25(12-16-28)26-13-17-29(31-19-9-7-6-8-10-20-31)27(24-26)14-18-30(32)34-4-2/h11-18,24H,3-10,19-23H2,1-2H3/b18-14+
InChIKeyCNJSXLVJRYIWFJ-NBVRZTHBSA-N
XLogP6.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91387000
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
CID 23090991
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-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
CID 91323486
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
ethyl (E)-3-[2-(cyclohexylmethoxy)-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617650
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate (CID 86606626) is ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate is CCCCOCCOc1ccc(-c2ccc(N3CCCCCCC3)c(/C=C/C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate?
The InChIKey is CNJSXLVJRYIWFJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H41NO4/c1-3-5-21-33-22-23-35-28-15-11-25(12-16-28)26-13-17-29(31-19-9-7-6-8-10-20-31)27(24-26)14-18-30(32)34-4-2/h11-18,24H,3-10,19-23H2,1-2H3/b18-14+.
What are the key properties of ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate has a molecular weight of 479.66 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 86606626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).