ethyl 4-[butyl(methoxy)phosphoryl]benzoate

C14H21O4P — CID 70627624

IUPACethyl 4-[butyl(methoxy)phosphoryl]benzoate
SMILESCCCCP(=O)(OC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H21O4P/c1-4-6-11-19(16,17-3)13-9-7-12(8-10-13)14(15)18-5-2/h7-10H,4-6,11H2,1-3H3
InChIKeyKVCGCJHGNKTAKV-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.21
Rot. Bonds7

About ethyl 4-[butyl(methoxy)phosphoryl]benzoate

ethyl 4-[butyl(methoxy)phosphoryl]benzoate (PubChem CID 70627624) has the molecular formula C14H21O4P and a molecular weight of 284.29 g/mol. Its IUPAC name is ethyl 4-[butyl(methoxy)phosphoryl]benzoate.

Molecular Properties

Compound Nameethyl 4-[butyl(methoxy)phosphoryl]benzoate
PubChem CID70627624
Molecular FormulaC14H21O4P
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-[butyl(methoxy)phosphoryl]benzoate
SMILESCCCCP(=O)(OC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H21O4P/c1-4-6-11-19(16,17-3)13-9-7-12(8-10-13)14(15)18-5-2/h7-10H,4-6,11H2,1-3H3
InChIKeyKVCGCJHGNKTAKV-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-dimethoxyphosphorylbenzoate
CID 86052648
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate
CID 132967693
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
butyl 3-[methoxy(phenyl)phosphoryl]propanoate
CID 139662468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl(methoxy)phosphoryl]benzoate?
The IUPAC name of ethyl 4-[butyl(methoxy)phosphoryl]benzoate (CID 70627624) is ethyl 4-[butyl(methoxy)phosphoryl]benzoate.
What is the SMILES notation for ethyl 4-[butyl(methoxy)phosphoryl]benzoate?
The canonical SMILES for ethyl 4-[butyl(methoxy)phosphoryl]benzoate is CCCCP(=O)(OC)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[butyl(methoxy)phosphoryl]benzoate?
The InChIKey is KVCGCJHGNKTAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4P/c1-4-6-11-19(16,17-3)13-9-7-12(8-10-13)14(15)18-5-2/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 4-[butyl(methoxy)phosphoryl]benzoate?
ethyl 4-[butyl(methoxy)phosphoryl]benzoate has a molecular weight of 284.29 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl(methoxy)phosphoryl]benzoate is sourced from PubChem (CID 70627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).