[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate

C35H45NO3 — CID 127033893

IUPAC[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-
InChIKeyKVPKHBMAUZJRMT-NUDFZHEQSA-N
MW527.75 g/mol
LogP8.65
Rot. Bonds16

About [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate

[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate (PubChem CID 127033893) has the molecular formula C35H45NO3 and a molecular weight of 527.75 g/mol. Its IUPAC name is [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate
PubChem CID127033893
Molecular FormulaC35H45NO3
Molecular Weight527.75 g/mol
Exact Mass527.34
IUPAC Name[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-
InChIKeyKVPKHBMAUZJRMT-NUDFZHEQSA-N
XLogP8.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate?
The IUPAC name of [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate (CID 127033893) is [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate.
What is the SMILES notation for [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate?
The canonical SMILES for [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate?
The InChIKey is KVPKHBMAUZJRMT-NUDFZHEQSA-N. The full InChI is InChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-.
What are the key properties of [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate?
[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate has a molecular weight of 527.75 g/mol, XLogP of 8.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]phenyl] decanoate is sourced from PubChem (CID 127033893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).