2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene

C29H28ClFO — CID 88646017

IUPAC2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
SMILESC#CC(C)(CCCc1ccc(F)c(Cc2ccc(Cl)cc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C29H28ClFO/c1-4-19-32-27-15-11-25(12-16-27)29(3,5-2)18-6-7-22-10-17-28(31)24(20-22)21-23-8-13-26(30)14-9-23/h2,4,8-17,20H,1,6-7,18-19,21H2,3H3
InChIKeyPQUXBBYYOKUVSQ-UHFFFAOYSA-N
MW446.99 g/mol
LogP7.55
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene

2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene (PubChem CID 88646017) has the molecular formula C29H28ClFO and a molecular weight of 446.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
PubChem CID88646017
Molecular FormulaC29H28ClFO
Molecular Weight446.99 g/mol
Exact Mass446.18
IUPAC Name2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
SMILESC#CC(C)(CCCc1ccc(F)c(Cc2ccc(Cl)cc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C29H28ClFO/c1-4-19-32-27-15-11-25(12-16-27)29(3,5-2)18-6-7-22-10-17-28(31)24(20-22)21-23-8-13-26(30)14-9-23/h2,4,8-17,20H,1,6-7,18-19,21H2,3H3
InChIKeyPQUXBBYYOKUVSQ-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
CID 70413109
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
CID 88645524
4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
CID 88645033
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene (CID 88646017) is 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene is C#CC(C)(CCCc1ccc(F)c(Cc2ccc(Cl)cc2)c1)c1ccc(OCC=C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene?
The InChIKey is PQUXBBYYOKUVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFO/c1-4-19-32-27-15-11-25(12-16-27)29(3,5-2)18-6-7-22-10-17-28(31)24(20-22)21-23-8-13-26(30)14-9-23/h2,4,8-17,20H,1,6-7,18-19,21H2,3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene?
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene has a molecular weight of 446.99 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene is sourced from PubChem (CID 88646017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).