[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate

C27H23ClFNO3 — CID 54241750

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=C(Cl)c1ccccc1)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H23ClFNO3/c1-18(2)22(16-23(28)19-9-5-3-6-10-19)27(31)33-26(17-30)20-13-14-24(29)25(15-20)32-21-11-7-4-8-12-21/h3-16,18,22,26H,1-2H3
InChIKeyQQNCBSQCYHHBGA-UHFFFAOYSA-N
MW463.94 g/mol
LogP7.28
Rot. Bonds8

About [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate (PubChem CID 54241750) has the molecular formula C27H23ClFNO3 and a molecular weight of 463.94 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
PubChem CID54241750
Molecular FormulaC27H23ClFNO3
Molecular Weight463.94 g/mol
Exact Mass463.14
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=C(Cl)c1ccccc1)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H23ClFNO3/c1-18(2)22(16-23(28)19-9-5-3-6-10-19)27(31)33-26(17-30)20-13-14-24(29)25(15-20)32-21-11-7-4-8-12-21/h3-16,18,22,26H,1-2H3
InChIKeyQQNCBSQCYHHBGA-UHFFFAOYSA-N
XLogP7.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 23332415
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470
1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 88778605
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate (CID 54241750) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate is CC(C)C(C=C(Cl)c1ccccc1)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate?
The InChIKey is QQNCBSQCYHHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO3/c1-18(2)22(16-23(28)19-9-5-3-6-10-19)27(31)33-26(17-30)20-13-14-24(29)25(15-20)32-21-11-7-4-8-12-21/h3-16,18,22,26H,1-2H3.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate has a molecular weight of 463.94 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 54241750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).