7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde

C22H22ClF3O4 — CID 142158555

IUPAC7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
SMILESO=CC1CCc2ccc(OCCCCc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O4/c23-20-11-17(29-14-22(24,25)26)7-4-15(20)3-1-2-10-28-18-8-5-16-6-9-19(13-27)30-21(16)12-18/h4-5,7-8,11-13,19H,1-3,6,9-10,14H2
InChIKeyDMYPMJZRNYRKEA-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.58
Rot. Bonds9

About 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde

7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde (PubChem CID 142158555) has the molecular formula C22H22ClF3O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde.

Molecular Properties

Compound Name7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
PubChem CID142158555
Molecular FormulaC22H22ClF3O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
SMILESO=CC1CCc2ccc(OCCCCc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O4/c23-20-11-17(29-14-22(24,25)26)7-4-15(20)3-1-2-10-28-18-8-5-16-6-9-19(13-27)30-21(16)12-18/h4-5,7-8,11-13,19H,1-3,6,9-10,14H2
InChIKeyDMYPMJZRNYRKEA-UHFFFAOYSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.58
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-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158577
7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
CID 142158551
7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
CID 159424302
7-[3-[2-propyl-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene
CID 142158583
2-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-[1-(trifluoromethyl)cyclopropyl]oxirane
CID 162383833
2-ethenyl-2-ethyl-7-[4-[2-propyl-4-(3,3,3-trifluoropropyl)phenyl]butoxy]-3,4-dihydrochromene
CID 142158569
5-[3-(2,2,2-trifluoroethoxy)propoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684669
3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine
CID 10113997
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 18772278
(1R)-7-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114091185
7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329756

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The IUPAC name of 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde (CID 142158555) is 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde.
What is the SMILES notation for 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The canonical SMILES for 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde is O=CC1CCc2ccc(OCCCCc3ccc(OCC(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The InChIKey is DMYPMJZRNYRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3O4/c23-20-11-17(29-14-22(24,25)26)7-4-15(20)3-1-2-10-28-18-8-5-16-6-9-19(13-27)30-21(16)12-18/h4-5,7-8,11-13,19H,1-3,6,9-10,14H2.
What are the key properties of 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde has a molecular weight of 442.86 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde is sourced from PubChem (CID 142158555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).