N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline

C28H29ClFNO — CID 70413109

IUPACN-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
SMILESC=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C28H29ClFNO/c1-4-19-32-25-15-9-22(10-16-25)28(3,5-2)18-6-7-21-8-17-26(30)27(20-21)31-24-13-11-23(29)12-14-24/h4-5,8-17,20,31H,1-2,6-7,18-19H2,3H3
InChIKeyRRHKKDRVMLHDRW-UHFFFAOYSA-N
MW450.00 g/mol
LogP8.25
Rot. Bonds11

About N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline

N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline (PubChem CID 70413109) has the molecular formula C28H29ClFNO and a molecular weight of 450.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
PubChem CID70413109
Molecular FormulaC28H29ClFNO
Molecular Weight450.00 g/mol
Exact Mass449.19
IUPAC NameN-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
SMILESC=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C28H29ClFNO/c1-4-19-32-25-15-9-22(10-16-25)28(3,5-2)18-6-7-21-8-17-26(30)27(20-21)31-24-13-11-23(29)12-14-24/h4-5,8-17,20,31H,1-2,6-7,18-19H2,3H3
InChIKeyRRHKKDRVMLHDRW-UHFFFAOYSA-N
XLogP8.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline 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

2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
CID 88645440
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937
4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867812
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline?
The IUPAC name of N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline (CID 70413109) is N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline.
What is the SMILES notation for N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline?
The canonical SMILES for N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline is C=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline?
The InChIKey is RRHKKDRVMLHDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO/c1-4-19-32-25-15-9-22(10-16-25)28(3,5-2)18-6-7-21-8-17-26(30)27(20-21)31-24-13-11-23(29)12-14-24/h4-5,8-17,20,31H,1-2,6-7,18-19H2,3H3.
What are the key properties of N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline?
N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline has a molecular weight of 450.00 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline is sourced from PubChem (CID 70413109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).