2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde

C25H35O2P — CID 88968930

IUPAC2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C25H35O2P/c1-9-25(10-2,28-22-12-11-17(3)13-19(22)16-26)21-15-18(4)14-20(23(21)27-8)24(5,6)7/h11-16,28H,9-10H2,1-8H3
InChIKeyXGZANRFKGDNBHF-UHFFFAOYSA-N
MW398.53 g/mol
LogP6.44
Rot. Bonds7

About 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde

2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde (PubChem CID 88968930) has the molecular formula C25H35O2P and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde
PubChem CID88968930
Molecular FormulaC25H35O2P
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C25H35O2P/c1-9-25(10-2,28-22-12-11-17(3)13-19(22)16-26)21-15-18(4)14-20(23(21)27-8)24(5,6)7/h11-16,28H,9-10H2,1-8H3
InChIKeyXGZANRFKGDNBHF-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 88968935
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
CID 87415054
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
CID 19861815
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
CID 89356720
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
CID 89356639
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
2-(2-aminopropan-2-yl)-4-methylbenzaldehyde
CID 117277629
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde?
The IUPAC name of 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde (CID 88968930) is 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde?
The canonical SMILES for 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde is CCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde?
The InChIKey is XGZANRFKGDNBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O2P/c1-9-25(10-2,28-22-12-11-17(3)13-19(22)16-26)21-15-18(4)14-20(23(21)27-8)24(5,6)7/h11-16,28H,9-10H2,1-8H3.
What are the key properties of 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde?
2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde has a molecular weight of 398.53 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde is sourced from PubChem (CID 88968930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).