2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide

C41H63N3O4 — CID 152594223

IUPAC2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide
SMILESCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)NN)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C41H63N3O4/c1-3-5-7-9-11-13-15-17-19-21-29-46-39-28-23-35(32-40(39)47-30-22-20-18-16-14-12-10-8-6-4-2)31-37(33-42)36-24-26-38(27-25-36)48-34-41(45)44-43/h23-28,31-32H,3-22,29-30,34,43H2,1-2H3,(H,44,45)
InChIKeyYWCQVFCMVRKQNT-UHFFFAOYSA-N
MW661.97 g/mol
LogP10.72
Rot. Bonds29

About 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide

2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide (PubChem CID 152594223) has the molecular formula C41H63N3O4 and a molecular weight of 661.97 g/mol. Its IUPAC name is 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide.

Molecular Properties

Compound Name2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide
PubChem CID152594223
Molecular FormulaC41H63N3O4
Molecular Weight661.97 g/mol
Exact Mass661.48
IUPAC Name2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide
SMILESCCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)NN)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C41H63N3O4/c1-3-5-7-9-11-13-15-17-19-21-29-46-39-28-23-35(32-40(39)47-30-22-20-18-16-14-12-10-8-6-4-2)31-37(33-42)36-24-26-38(27-25-36)48-34-41(45)44-43/h23-28,31-32H,3-22,29-30,34,43H2,1-2H3,(H,44,45)
InChIKeyYWCQVFCMVRKQNT-UHFFFAOYSA-N
XLogP10.72
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.97
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739
2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 172982944
3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3555034
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
2-[4-[3-cyano-2-[2-[(2E)-2-[(3,4-didecoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-6-[4-[2-[(2E)-2-[(3,4-didecoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-4-pyridinyl]phenoxy]-N-[(E)-(3,4-didecoxyphenyl)methylideneamino]acetamide
CID 177476433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide?
The IUPAC name of 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide (CID 152594223) is 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide.
What is the SMILES notation for 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide?
The canonical SMILES for 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide is CCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OCC(=O)NN)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide?
The InChIKey is YWCQVFCMVRKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N3O4/c1-3-5-7-9-11-13-15-17-19-21-29-46-39-28-23-35(32-40(39)47-30-22-20-18-16-14-12-10-8-6-4-2)31-37(33-42)36-24-26-38(27-25-36)48-34-41(45)44-43/h23-28,31-32H,3-22,29-30,34,43H2,1-2H3,(H,44,45).
What are the key properties of 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide?
2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide has a molecular weight of 661.97 g/mol, XLogP of 10.72, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide is sourced from PubChem (CID 152594223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).