phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate

C28H27FO2 — CID 54066698

IUPACphenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
SMILESCC1=C(C=Cc2ccc3cc(C(=O)Oc4ccccc4)cc(F)c3c2)C(C)(C)CCC1
InChIInChI=1S/C28H27FO2/c1-19-8-7-15-28(2,3)25(19)14-12-20-11-13-21-17-22(18-26(29)24(21)16-20)27(30)31-23-9-5-4-6-10-23/h4-6,9-14,16-18H,7-8,15H2,1-3H3
InChIKeyMDMXKGQYOVHEGT-UHFFFAOYSA-N
MW414.52 g/mol
LogP7.74
Rot. Bonds4

About phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate

phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate (PubChem CID 54066698) has the molecular formula C28H27FO2 and a molecular weight of 414.52 g/mol. Its IUPAC name is phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
PubChem CID54066698
Molecular FormulaC28H27FO2
Molecular Weight414.52 g/mol
Exact Mass414.20
IUPAC Namephenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
SMILESCC1=C(C=Cc2ccc3cc(C(=O)Oc4ccccc4)cc(F)c3c2)C(C)(C)CCC1
InChIInChI=1S/C28H27FO2/c1-19-8-7-15-28(2,3)25(19)14-12-20-11-13-21-17-22(18-26(29)24(21)16-20)27(30)31-23-9-5-4-6-10-23/h4-6,9-14,16-18H,7-8,15H2,1-3H3
InChIKeyMDMXKGQYOVHEGT-UHFFFAOYSA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Adapalene
CID 60164
Alpha-Naphthoflavone
CID 11790
2-Naphthyl benzoate
CID 66734
4H-1-Benzopyran-4-one, 2-(1-naphthalenyl)-
CID 623335
3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one
CID 15818351
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
4-hydroxy-2H-chromen-2-one core, 26
CID 54724899
4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
CID 54736423
2-Benzylbenzo[f]chromen-3-one
CID 10731937
6-(4-Methoxy-3-(1-methylcyclohexyl)phenyl)-2-naphthalenecarboxylic acid
CID 164456
4'-(4-Hydroxybutoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661643

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The IUPAC name of phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate (CID 54066698) is phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The canonical SMILES for phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate is CC1=C(C=Cc2ccc3cc(C(=O)Oc4ccccc4)cc(F)c3c2)C(C)(C)CCC1.
What is the InChIKey of phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The InChIKey is MDMXKGQYOVHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FO2/c1-19-8-7-15-28(2,3)25(19)14-12-20-11-13-21-17-22(18-26(29)24(21)16-20)27(30)31-23-9-5-4-6-10-23/h4-6,9-14,16-18H,7-8,15H2,1-3H3.
What are the key properties of phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 54066698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).