3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde

C28H22ClFO4 — CID 161042684

IUPAC3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1-c1ccc(Cl)cc1.COc1c(C=O)cccc1-c1ccc(F)cc1
InChIInChI=1S/C14H11ClO2.C14H11FO2/c2*1-17-14-11(9-16)3-2-4-13(14)10-5-7-12(15)8-6-10/h2*2-9H,1H3
InChIKeyUBBUVBKLYDCAMA-UHFFFAOYSA-N
MW476.93 g/mol
LogP7.14
Rot. Bonds6

About 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde

3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde (PubChem CID 161042684) has the molecular formula C28H22ClFO4 and a molecular weight of 476.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde
PubChem CID161042684
Molecular FormulaC28H22ClFO4
Molecular Weight476.93 g/mol
Exact Mass476.12
IUPAC Name3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1-c1ccc(Cl)cc1.COc1c(C=O)cccc1-c1ccc(F)cc1
InChIInChI=1S/C14H11ClO2.C14H11FO2/c2*1-17-14-11(9-16)3-2-4-13(14)10-5-7-12(15)8-6-10/h2*2-9H,1H3
InChIKeyUBBUVBKLYDCAMA-UHFFFAOYSA-N
XLogP7.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde?
The IUPAC name of 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde (CID 161042684) is 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde is COc1c(C=O)cccc1-c1ccc(Cl)cc1.COc1c(C=O)cccc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde?
The InChIKey is UBBUVBKLYDCAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2.C14H11FO2/c2*1-17-14-11(9-16)3-2-4-13(14)10-5-7-12(15)8-6-10/h2*2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde?
3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde has a molecular weight of 476.93 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 161042684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).