1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene

C27H48O8P2 — CID 58749963

IUPAC1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
SMILESCCOC(OCC)(P=O)c1cc(OCCC(C)CCCC(C)C)c(CP(=O)(OCC)OCC)cc1OC
InChIInChI=1S/C27H48O8P2/c1-9-32-27(36-28,33-10-2)24-19-25(31-17-16-22(7)15-13-14-21(5)6)23(18-26(24)30-8)20-37(29,34-11-3)35-12-4/h18-19,21-22H,9-17,20H2,1-8H3
InChIKeyJZYRVEMBRJDINH-UHFFFAOYSA-N
MW562.62 g/mol
LogP8.17
Rot. Bonds21

About 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene

1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene (PubChem CID 58749963) has the molecular formula C27H48O8P2 and a molecular weight of 562.62 g/mol. Its IUPAC name is 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene.

Molecular Properties

Compound Name1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
PubChem CID58749963
Molecular FormulaC27H48O8P2
Molecular Weight562.62 g/mol
Exact Mass562.28
IUPAC Name1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
SMILESCCOC(OCC)(P=O)c1cc(OCCC(C)CCCC(C)C)c(CP(=O)(OCC)OCC)cc1OC
InChIInChI=1S/C27H48O8P2/c1-9-32-27(36-28,33-10-2)24-19-25(31-17-16-22(7)15-13-14-21(5)6)23(18-26(24)30-8)20-37(29,34-11-3)35-12-4/h18-19,21-22H,9-17,20H2,1-8H3
InChIKeyJZYRVEMBRJDINH-UHFFFAOYSA-N
XLogP8.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
CID 11261190
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058

Frequently Asked Questions

What is the IUPAC name of 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene?
The IUPAC name of 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene (CID 58749963) is 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene.
What is the SMILES notation for 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene?
The canonical SMILES for 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene is CCOC(OCC)(P=O)c1cc(OCCC(C)CCCC(C)C)c(CP(=O)(OCC)OCC)cc1OC.
What is the InChIKey of 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene?
The InChIKey is JZYRVEMBRJDINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8P2/c1-9-32-27(36-28,33-10-2)24-19-25(31-17-16-22(7)15-13-14-21(5)6)23(18-26(24)30-8)20-37(29,34-11-3)35-12-4/h18-19,21-22H,9-17,20H2,1-8H3.
What are the key properties of 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene?
1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene has a molecular weight of 562.62 g/mol, XLogP of 8.17, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene is sourced from PubChem (CID 58749963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).