(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one

C18H27O5P — CID 10937121

IUPAC(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H27O5P/c1-5-8-9-16(14-24(20,22-6-2)23-7-3)18(19)15-10-12-17(21-4)13-11-15/h10-14H,5-9H2,1-4H3/b16-14+
InChIKeyJEERBJKZFVHWAE-JQIJEIRASA-N
MW354.38 g/mol
LogP5.22
Rot. Bonds11

About (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one

(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one (PubChem CID 10937121) has the molecular formula C18H27O5P and a molecular weight of 354.38 g/mol. Its IUPAC name is (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
PubChem CID10937121
Molecular FormulaC18H27O5P
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H27O5P/c1-5-8-9-16(14-24(20,22-6-2)23-7-3)18(19)15-10-12-17(21-4)13-11-15/h10-14H,5-9H2,1-4H3/b16-14+
InChIKeyJEERBJKZFVHWAE-JQIJEIRASA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
4-methoxy-N-pentanoylbenzamide
CID 175364766
1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methoxybenzene
CID 15525921
5-(diethoxyphosphorylmethylidene)nonane
CID 10660090
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
1-[(E)-dec-5-en-5-yl]-4-methoxybenzene
CID 102307360
1-[(Z)-2-diethoxyphosphorylethenyl]-4-methoxybenzene
CID 122219691
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
CID 122402047
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one?
The IUPAC name of (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one (CID 10937121) is (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one.
What is the SMILES notation for (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one?
The canonical SMILES for (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one is CCCC/C(=C\P(=O)(OCC)OCC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one?
The InChIKey is JEERBJKZFVHWAE-JQIJEIRASA-N. The full InChI is InChI=1S/C18H27O5P/c1-5-8-9-16(14-24(20,22-6-2)23-7-3)18(19)15-10-12-17(21-4)13-11-15/h10-14H,5-9H2,1-4H3/b16-14+.
What are the key properties of (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one?
(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one has a molecular weight of 354.38 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 10937121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).