7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane

C22H24ClF3O4 — CID 142158551

IUPAC7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
SMILESCC.O=CC1CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C20H18ClF3O4.C2H6/c21-17-10-14(20(22,23)24)4-7-18(17)27-9-1-8-26-15-5-2-13-3-6-16(12-25)28-19(13)11-15;1-2/h2,4-5,7,10-12,16H,1,3,6,8-9H2;1-2H3
InChIKeyRXLZEQMMVZCARD-UHFFFAOYSA-N
MW444.88 g/mol
LogP6.13
Rot. Bonds7

About 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane

7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane (PubChem CID 142158551) has the molecular formula C22H24ClF3O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane.

Molecular Properties

Compound Name7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
PubChem CID142158551
Molecular FormulaC22H24ClF3O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
SMILESCC.O=CC1CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C20H18ClF3O4.C2H6/c21-17-10-14(20(22,23)24)4-7-18(17)27-9-1-8-26-15-5-2-13-3-6-16(12-25)28-19(13)11-15;1-2/h2,4-5,7,10-12,16H,1,3,6,8-9H2;1-2H3
InChIKeyRXLZEQMMVZCARD-UHFFFAOYSA-N
XLogP6.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158555
7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158577
ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 18772278
3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
CID 21303593
4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158221465
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
(5S)-5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005316
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
7-[3-[2-propyl-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene
CID 142158583

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane?
The IUPAC name of 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane (CID 142158551) is 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane.
What is the SMILES notation for 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane?
The canonical SMILES for 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane is CC.O=CC1CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane?
The InChIKey is RXLZEQMMVZCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O4.C2H6/c21-17-10-14(20(22,23)24)4-7-18(17)27-9-1-8-26-15-5-2-13-3-6-16(12-25)28-19(13)11-15;1-2/h2,4-5,7,10-12,16H,1,3,6,8-9H2;1-2H3.
What are the key properties of 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane?
7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane has a molecular weight of 444.88 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane is sourced from PubChem (CID 142158551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).