2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene

C29H37F3O2 — CID 142158569

IUPAC2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene
SMILESC=CC1(CC)CCc2ccc(OCCCCc3ccc(CCC(F)(F)F)cc3CCC)cc2O1
InChIInChI=1S/C29H37F3O2/c1-4-9-25-20-22(15-18-29(30,31)32)11-12-23(25)10-7-8-19-33-26-14-13-24-16-17-28(5-2,6-3)34-27(24)21-26/h5,11-14,20-21H,2,4,6-10,15-19H2,1,3H3
InChIKeyNBCAMAMOYXOISP-UHFFFAOYSA-N
MW474.61 g/mol
LogP8.20
Rot. Bonds12

About 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene

2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene (PubChem CID 142158569) has the molecular formula C29H37F3O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene.

Molecular Properties

Compound Name2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene
PubChem CID142158569
Molecular FormulaC29H37F3O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene
SMILESC=CC1(CC)CCc2ccc(OCCCCc3ccc(CCC(F)(F)F)cc3CCC)cc2O1
InChIInChI=1S/C29H37F3O2/c1-4-9-25-20-22(15-18-29(30,31)32)11-12-23(25)10-7-8-19-33-26-14-13-24-16-17-28(5-2,6-3)34-27(24)21-26/h5,11-14,20-21H,2,4,6-10,15-19H2,1,3H3
InChIKeyNBCAMAMOYXOISP-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[2-propyl-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene
CID 142158583
7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158555
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
3-[10-(4-methylphenoxy)decyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457684
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457662
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
CID 10049635
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158577
6-but-3-enoxy-2-(4-butylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139847809
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
CID 88742598
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-amine
CID 55075397

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene?
The IUPAC name of 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene (CID 142158569) is 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene.
What is the SMILES notation for 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene?
The canonical SMILES for 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene is C=CC1(CC)CCc2ccc(OCCCCc3ccc(CCC(F)(F)F)cc3CCC)cc2O1.
What is the InChIKey of 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene?
The InChIKey is NBCAMAMOYXOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3O2/c1-4-9-25-20-22(15-18-29(30,31)32)11-12-23(25)10-7-8-19-33-26-14-13-24-16-17-28(5-2,6-3)34-27(24)21-26/h5,11-14,20-21H,2,4,6-10,15-19H2,1,3H3.
What are the key properties of 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene?
2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene has a molecular weight of 474.61 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene is sourced from PubChem (CID 142158569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).