3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one

C26H31FO2 — CID 58383262

IUPAC3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one
SMILESCCc1ccc(C2CCC(CCC3Cc4ccc(C)c(F)c4OC3=O)CC2)cc1
InChIInChI=1S/C26H31FO2/c1-3-18-5-11-20(12-6-18)21-13-7-19(8-14-21)9-15-23-16-22-10-4-17(2)24(27)25(22)29-26(23)28/h4-6,10-12,19,21,23H,3,7-9,13-16H2,1-2H3
InChIKeyIYOPFBXXDCREGF-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.53
Rot. Bonds5

About 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one

3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one (PubChem CID 58383262) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one
PubChem CID58383262
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one
SMILESCCc1ccc(C2CCC(CCC3Cc4ccc(C)c(F)c4OC3=O)CC2)cc1
InChIInChI=1S/C26H31FO2/c1-3-18-5-11-20(12-6-18)21-13-7-19(8-14-21)9-15-23-16-22-10-4-17(2)24(27)25(22)29-26(23)28/h4-6,10-12,19,21,23H,3,7-9,13-16H2,1-2H3
InChIKeyIYOPFBXXDCREGF-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.53
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

2,2,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydrochromene
CID 58383271
8-fluoro-7-methyl-3-(4-pentylphenyl)-3,4-dihydrochromen-2-one
CID 58383107
8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one
CID 58383184
8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one
CID 58383157
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-ethylbenzene
CID 139724448
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene
CID 58383239
1-cyclopropyl-4-ethylbenzene;ethane;methane
CID 176955448
4-(4-ethylphenyl)oxane-2,6-dione
CID 82127294
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one (CID 58383262) is 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one is CCc1ccc(C2CCC(CCC3Cc4ccc(C)c(F)c4OC3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one?
The InChIKey is IYOPFBXXDCREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2/c1-3-18-5-11-20(12-6-18)21-13-7-19(8-14-21)9-15-23-16-22-10-4-17(2)24(27)25(22)29-26(23)28/h4-6,10-12,19,21,23H,3,7-9,13-16H2,1-2H3.
What are the key properties of 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one?
3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one has a molecular weight of 394.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-8-fluoro-7-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).