7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

C21H17F5O4 — CID 58438686

IUPAC7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2ccc(OCc3ccc(OC(CF)CF)c(C(F)(F)F)c3)cc2OC1
InChIInChI=1S/C21H17F5O4/c22-8-17(9-23)30-19-4-1-13(6-18(19)21(24,25)26)11-28-16-3-2-15-5-14(10-27)12-29-20(15)7-16/h1-7,10,17H,8-9,11-12H2
InChIKeyLAGKJSIZHKQJLR-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.95
Rot. Bonds8

About 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 58438686) has the molecular formula C21H17F5O4 and a molecular weight of 428.35 g/mol. Its IUPAC name is 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
PubChem CID58438686
Molecular FormulaC21H17F5O4
Molecular Weight428.35 g/mol
Exact Mass428.10
IUPAC Name7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2ccc(OCc3ccc(OC(CF)CF)c(C(F)(F)F)c3)cc2OC1
InChIInChI=1S/C21H17F5O4/c22-8-17(9-23)30-19-4-1-13(6-18(19)21(24,25)26)11-28-16-3-2-15-5-14(10-27)12-29-20(15)7-16/h1-7,10,17H,8-9,11-12H2
InChIKeyLAGKJSIZHKQJLR-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 88565533
7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde
CID 88565508
7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde
CID 58438827
5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438920
7-[(4-propylphenyl)methoxy]-2H-chromene-3-carbaldehyde
CID 58439114
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558
1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162304752
(3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
CID 46209399
7-[(5-ethyl-4-methylthiophen-2-yl)methoxy]-2H-chromene-3-carbaldehyde
CID 58439099
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (CID 58438686) is 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is O=CC1=Cc2ccc(OCc3ccc(OC(CF)CF)c(C(F)(F)F)c3)cc2OC1.
What is the InChIKey of 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is LAGKJSIZHKQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5O4/c22-8-17(9-23)30-19-4-1-13(6-18(19)21(24,25)26)11-28-16-3-2-15-5-14(10-27)12-29-20(15)7-16/h1-7,10,17H,8-9,11-12H2.
What are the key properties of 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 428.35 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 58438686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).