ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate

C25H31NO3 — CID 23150314

IUPACethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-2-28-25(27)16-9-21-7-10-22(11-8-21)23-12-14-24(15-13-23)29-20-6-19-26-17-4-3-5-18-26/h7-16H,2-6,17-20H2,1H3/b16-9+
InChIKeyNJBAWHWOVQDKAO-CXUHLZMHSA-N
MW393.53 g/mol
LogP5.18
Rot. Bonds9

About ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate (PubChem CID 23150314) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
PubChem CID23150314
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nameethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-2-28-25(27)16-9-21-7-10-22(11-8-21)23-12-14-24(15-13-23)29-20-6-19-26-17-4-3-5-18-26/h7-16H,2-6,17-20H2,1H3/b16-9+
InChIKeyNJBAWHWOVQDKAO-CXUHLZMHSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-[4-[4-(3-piperidin-1-ylprop-1-enyl)phenyl]phenoxy]propyl]piperidine
CID 68905693
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate
CID 90691871
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate (CID 23150314) is ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate?
The InChIKey is NJBAWHWOVQDKAO-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H31NO3/c1-2-28-25(27)16-9-21-7-10-22(11-8-21)23-12-14-24(15-13-23)29-20-6-19-26-17-4-3-5-18-26/h7-16H,2-6,17-20H2,1H3/b16-9+.
What are the key properties of ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate has a molecular weight of 393.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 23150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).