iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate

C12H14IO4P — CID 89409625

IUPACiodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate
SMILESC=CCOCc1c(OC)cccc1C(=O)OPI
InChIInChI=1S/C12H14IO4P/c1-3-7-16-8-10-9(12(14)17-18-13)5-4-6-11(10)15-2/h3-6,18H,1,7-8H2,2H3
InChIKeyUKCOVHBEEIUMGQ-UHFFFAOYSA-N
MW380.12 g/mol
LogP3.50
Rot. Bonds7

About iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate

iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate (PubChem CID 89409625) has the molecular formula C12H14IO4P and a molecular weight of 380.12 g/mol. Its IUPAC name is iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate.

Molecular Properties

Compound Nameiodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate
PubChem CID89409625
Molecular FormulaC12H14IO4P
Molecular Weight380.12 g/mol
Exact Mass379.97
IUPAC Nameiodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate
SMILESC=CCOCc1c(OC)cccc1C(=O)OPI
InChIInChI=1S/C12H14IO4P/c1-3-7-16-8-10-9(12(14)17-18-13)5-4-6-11(10)15-2/h3-6,18H,1,7-8H2,2H3
InChIKeyUKCOVHBEEIUMGQ-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
CID 140659605
CID 140659605
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
2-iodo-3-methoxybenzoyl chloride
CID 14104555
2-ethenyl-3-methoxybenzamide
CID 177056846
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
methyl 1,8-dimethoxy-4-prop-2-enoxynaphthalene-2-carboxylate
CID 10924646
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
2-methoxy-N-prop-2-enylbenzamide
CID 4063222

Frequently Asked Questions

What is the IUPAC name of iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate?
The IUPAC name of iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate (CID 89409625) is iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate.
What is the SMILES notation for iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate?
The canonical SMILES for iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate is C=CCOCc1c(OC)cccc1C(=O)OPI.
What is the InChIKey of iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate?
The InChIKey is UKCOVHBEEIUMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IO4P/c1-3-7-16-8-10-9(12(14)17-18-13)5-4-6-11(10)15-2/h3-6,18H,1,7-8H2,2H3.
What are the key properties of iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate?
iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate has a molecular weight of 380.12 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate is sourced from PubChem (CID 89409625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).