4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde

C19H14F6O4 — CID 137406486

IUPAC4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C19H14F6O4/c1-27-17-7-12(29-19(23,24)25)4-5-15(17)28-16-8-13(10-2-3-10)14(18(20,21)22)6-11(16)9-26/h4-10H,2-3H2,1H3
InChIKeyDZLNDGIUYNVDIS-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.09
Rot. Bonds6

About 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde

4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde (PubChem CID 137406486) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
PubChem CID137406486
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C19H14F6O4/c1-27-17-7-12(29-19(23,24)25)4-5-15(17)28-16-8-13(10-2-3-10)14(18(20,21)22)6-11(16)9-26/h4-10H,2-3H2,1H3
InChIKeyDZLNDGIUYNVDIS-UHFFFAOYSA-N
XLogP6.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.09
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

5-cyclopropyl-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-6-(trifluoromethyl)pyridine
CID 154644952
2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 154643775
3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium
CID 154990244
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 154645340
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-methylbenzamide
CID 154645531
N-(2-acetyl-4-pyridinyl)-4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
CID 159986391
2-piperidin-4-yl-4-(trifluoromethoxy)benzaldehyde
CID 175242598
4-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]piperidine
CID 117467271
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655
4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzaldehyde
CID 90314663

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde (CID 137406486) is 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde is COc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is DZLNDGIUYNVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-27-17-7-12(29-19(23,24)25)4-5-15(17)28-16-8-13(10-2-3-10)14(18(20,21)22)6-11(16)9-26/h4-10H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde?
4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 420.31 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 137406486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).