1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene

C30H30FNO2 — CID 134376473

IUPAC1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene
SMILESC=CCCc1ccc(CCc2ccc(C#Cc3cc(F)c(OCCCC)cc3N=O)cc2)cc1
InChIInChI=1S/C30H30FNO2/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-21-28(31)30(22-29(27)32-33)34-20-6-4-2/h3,8-11,14-17,21-22H,1,4-7,12-13,20H2,2H3
InChIKeyAMMYUNUSCBOOAR-UHFFFAOYSA-N
MW455.57 g/mol
LogP7.71
Rot. Bonds11

About 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene

1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene (PubChem CID 134376473) has the molecular formula C30H30FNO2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene
PubChem CID134376473
Molecular FormulaC30H30FNO2
Molecular Weight455.57 g/mol
Exact Mass455.23
IUPAC Name1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene
SMILESC=CCCc1ccc(CCc2ccc(C#Cc3cc(F)c(OCCCC)cc3N=O)cc2)cc1
InChIInChI=1S/C30H30FNO2/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-21-28(31)30(22-29(27)32-33)34-20-6-4-2/h3,8-11,14-17,21-22H,1,4-7,12-13,20H2,2H3
InChIKeyAMMYUNUSCBOOAR-UHFFFAOYSA-N
XLogP7.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene?
The IUPAC name of 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene (CID 134376473) is 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene?
The canonical SMILES for 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene is C=CCCc1ccc(CCc2ccc(C#Cc3cc(F)c(OCCCC)cc3N=O)cc2)cc1.
What is the InChIKey of 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene?
The InChIKey is AMMYUNUSCBOOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO2/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-21-28(31)30(22-29(27)32-33)34-20-6-4-2/h3,8-11,14-17,21-22H,1,4-7,12-13,20H2,2H3.
What are the key properties of 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene?
1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene has a molecular weight of 455.57 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-but-3-enylphenyl)ethyl]phenyl]ethynyl]-4-butoxy-5-fluoro-2-nitrosobenzene is sourced from PubChem (CID 134376473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).