2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde

C29H33FO2 — CID 22004925

IUPAC2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde
SMILESCCCc1c(C(C)C)cc(C(C)C)c(C=O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H33FO2/c1-6-10-23-25(19(2)3)16-26(20(4)5)27(17-31)29(23)24-14-13-22(30)15-28(24)32-18-21-11-8-7-9-12-21/h7-9,11-17,19-20H,6,10,18H2,1-5H3
InChIKeyFEKAQUVSPLMGQD-UHFFFAOYSA-N
MW432.58 g/mol
LogP8.08
Rot. Bonds9

About 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde

2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde (PubChem CID 22004925) has the molecular formula C29H33FO2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde.

Molecular Properties

Compound Name2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde
PubChem CID22004925
Molecular FormulaC29H33FO2
Molecular Weight432.58 g/mol
Exact Mass432.25
IUPAC Name2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde
SMILESCCCc1c(C(C)C)cc(C(C)C)c(C=O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H33FO2/c1-6-10-23-25(19(2)3)16-26(20(4)5)27(17-31)29(23)24-14-13-22(30)15-28(24)32-18-21-11-8-7-9-12-21/h7-9,11-17,19-20H,6,10,18H2,1-5H3
InChIKeyFEKAQUVSPLMGQD-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde?
The IUPAC name of 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde (CID 22004925) is 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde.
What is the SMILES notation for 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde?
The canonical SMILES for 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde is CCCc1c(C(C)C)cc(C(C)C)c(C=O)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde?
The InChIKey is FEKAQUVSPLMGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO2/c1-6-10-23-25(19(2)3)16-26(20(4)5)27(17-31)29(23)24-14-13-22(30)15-28(24)32-18-21-11-8-7-9-12-21/h7-9,11-17,19-20H,6,10,18H2,1-5H3.
What are the key properties of 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde?
2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde has a molecular weight of 432.58 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde is sourced from PubChem (CID 22004925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).