4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde

C22H25FO4 — CID 134853385

IUPAC4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde
SMILESCOc1ccc(/C=C(\F)C(C)(C)CCOc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C22H25FO4/c1-22(2,11-12-27-18-8-5-16(15-24)6-9-18)21(23)14-17-7-10-19(25-3)20(13-17)26-4/h5-10,13-15H,11-12H2,1-4H3/b21-14-
InChIKeyAVTUODJJBCOLEW-STZFKDTASA-N
MW372.44 g/mol
LogP5.32
Rot. Bonds9

About 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde

4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde (PubChem CID 134853385) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde
PubChem CID134853385
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde
SMILESCOc1ccc(/C=C(\F)C(C)(C)CCOc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C22H25FO4/c1-22(2,11-12-27-18-8-5-16(15-24)6-9-18)21(23)14-17-7-10-19(25-3)20(13-17)26-4/h5-10,13-15H,11-12H2,1-4H3/b21-14-
InChIKeyAVTUODJJBCOLEW-STZFKDTASA-N
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.32
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

4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde
CID 23103673
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
[5-(4-formylphenoxy)-2-methylpentan-2-yl] carbamate
CID 175140614
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde?
The IUPAC name of 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde (CID 134853385) is 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde.
What is the SMILES notation for 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde?
The canonical SMILES for 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde is COc1ccc(/C=C(\F)C(C)(C)CCOc2ccc(C=O)cc2)cc1OC.
What is the InChIKey of 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde?
The InChIKey is AVTUODJJBCOLEW-STZFKDTASA-N. The full InChI is InChI=1S/C22H25FO4/c1-22(2,11-12-27-18-8-5-16(15-24)6-9-18)21(23)14-17-7-10-19(25-3)20(13-17)26-4/h5-10,13-15H,11-12H2,1-4H3/b21-14-.
What are the key properties of 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde?
4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde has a molecular weight of 372.44 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde is sourced from PubChem (CID 134853385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).