3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde

C20H22ClFO3 — CID 2765808

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde
SMILESCC(C)Oc1ccc(C=O)c(OC(C)C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H22ClFO3/c1-12(2)24-19-9-8-14(11-23)20(25-13(3)4)16(19)10-15-17(21)6-5-7-18(15)22/h5-9,11-13H,10H2,1-4H3
InChIKeyNMNCOBWUQYGALE-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.46
Rot. Bonds7

About 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde

3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde (PubChem CID 2765808) has the molecular formula C20H22ClFO3 and a molecular weight of 364.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde
PubChem CID2765808
Molecular FormulaC20H22ClFO3
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde
SMILESCC(C)Oc1ccc(C=O)c(OC(C)C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H22ClFO3/c1-12(2)24-19-9-8-14(11-23)20(25-13(3)4)16(19)10-15-17(21)6-5-7-18(15)22/h5-9,11-13H,10H2,1-4H3
InChIKeyNMNCOBWUQYGALE-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methoxy]-2-methoxybenzaldehyde
CID 11289413
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
3-chloro-2-(difluoromethoxy)benzaldehyde
CID 112611467
2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55653646
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650735
3-fluoro-2-(1-methoxypropan-2-yloxy)benzaldehyde
CID 112611562
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66529281
1,3-difluoro-2-(2-methylpropyl)benzene;1,2,4,5-tetrafluoro-3-propan-2-yloxybenzene
CID 170570602
1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78849252
1-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperidine
CID 139472444
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 115955681

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde (CID 2765808) is 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde is CC(C)Oc1ccc(C=O)c(OC(C)C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde?
The InChIKey is NMNCOBWUQYGALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO3/c1-12(2)24-19-9-8-14(11-23)20(25-13(3)4)16(19)10-15-17(21)6-5-7-18(15)22/h5-9,11-13H,10H2,1-4H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde?
3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde has a molecular weight of 364.84 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-2,4-di(propan-2-yloxy)benzaldehyde is sourced from PubChem (CID 2765808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).