4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde

C30H43O6P — CID 102026642

IUPAC4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
SMILESCCCCCCOc1cc(CP(=O)(OC)OC)c(OCCCCCC)cc1/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C30H43O6P/c1-5-7-9-11-19-35-29-22-28(24-37(32,33-3)34-4)30(36-20-12-10-8-6-2)21-27(29)18-17-25-13-15-26(23-31)16-14-25/h13-18,21-23H,5-12,19-20,24H2,1-4H3/b18-17+
InChIKeyBQVLLFHHKMMTRJ-ISLYRVAYSA-N
MW530.64 g/mol
LogP8.57
Rot. Bonds19

About 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde

4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde (PubChem CID 102026642) has the molecular formula C30H43O6P and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
PubChem CID102026642
Molecular FormulaC30H43O6P
Molecular Weight530.64 g/mol
Exact Mass530.28
IUPAC Name4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
SMILESCCCCCCOc1cc(CP(=O)(OC)OC)c(OCCCCCC)cc1/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C30H43O6P/c1-5-7-9-11-19-35-29-22-28(24-37(32,33-3)34-4)30(36-20-12-10-8-6-2)21-27(29)18-17-25-13-15-26(23-31)16-14-25/h13-18,21-23H,5-12,19-20,24H2,1-4H3/b18-17+
InChIKeyBQVLLFHHKMMTRJ-ISLYRVAYSA-N
XLogP8.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
CID 15045720
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-[4-[(E)-2-[dimethyl-[(E)-2-phenylethenyl]silyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-dimethyl-[(E)-2-phenylethenyl]silane
CID 100999682

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde (CID 102026642) is 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde is CCCCCCOc1cc(CP(=O)(OC)OC)c(OCCCCCC)cc1/C=C/c1ccc(C=O)cc1.
What is the InChIKey of 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde?
The InChIKey is BQVLLFHHKMMTRJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H43O6P/c1-5-7-9-11-19-35-29-22-28(24-37(32,33-3)34-4)30(36-20-12-10-8-6-2)21-27(29)18-17-25-13-15-26(23-31)16-14-25/h13-18,21-23H,5-12,19-20,24H2,1-4H3/b18-17+.
What are the key properties of 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde?
4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde has a molecular weight of 530.64 g/mol, XLogP of 8.57, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 102026642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).