ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate

C31H43NO4 — CID 91166231

IUPACethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCCCCC3)c(C=C(CC)C(=O)OCC)c2)cc1
InChIInChI=1S/C31H43NO4/c1-4-7-20-34-21-22-36-29-15-12-26(13-16-29)27-14-17-30(32-18-10-8-9-11-19-32)28(24-27)23-25(5-2)31(33)35-6-3/h12-17,23-24H,4-11,18-22H2,1-3H3
InChIKeyDKBUZGDRQLSOPM-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.29
Rot. Bonds13

About ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate

ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate (PubChem CID 91166231) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
PubChem CID91166231
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Nameethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
SMILESCCCCOCCOc1ccc(-c2ccc(N3CCCCCC3)c(C=C(CC)C(=O)OCC)c2)cc1
InChIInChI=1S/C31H43NO4/c1-4-7-20-34-21-22-36-29-15-12-26(13-16-29)27-14-17-30(32-18-10-8-9-11-19-32)28(24-27)23-25(5-2)31(33)35-6-3/h12-17,23-24H,4-11,18-22H2,1-3H3
InChIKeyDKBUZGDRQLSOPM-UHFFFAOYSA-N
XLogP7.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.29
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 (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91387000
(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
(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
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate?
The IUPAC name of ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate (CID 91166231) is ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate?
The canonical SMILES for ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate is CCCCOCCOc1ccc(-c2ccc(N3CCCCCC3)c(C=C(CC)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate?
The InChIKey is DKBUZGDRQLSOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4/c1-4-7-20-34-21-22-36-29-15-12-26(13-16-29)27-14-17-30(32-18-10-8-9-11-19-32)28(24-27)23-25(5-2)31(33)35-6-3/h12-17,23-24H,4-11,18-22H2,1-3H3.
What are the key properties of ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate?
ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate has a molecular weight of 493.69 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate is sourced from PubChem (CID 91166231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).