prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate

C19H15ClFIO4 — CID 91682338

IUPACprop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
SMILESC#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H15ClFIO4/c1-3-7-25-19(23)13-8-16(22)18(17(9-13)24-4-2)26-11-12-5-6-14(21)10-15(12)20/h1,5-6,8-10H,4,7,11H2,2H3
InChIKeyGUEVYAHFDIZUNA-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.85
Rot. Bonds7

About prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate

prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate (PubChem CID 91682338) has the molecular formula C19H15ClFIO4 and a molecular weight of 488.68 g/mol. Its IUPAC name is prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
PubChem CID91682338
Molecular FormulaC19H15ClFIO4
Molecular Weight488.68 g/mol
Exact Mass487.97
IUPAC Nameprop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
SMILESC#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H15ClFIO4/c1-3-7-25-19(23)13-8-16(22)18(17(9-13)24-4-2)26-11-12-5-6-14(21)10-15(12)20/h1,5-6,8-10H,4,7,11H2,2H3
InChIKeyGUEVYAHFDIZUNA-UHFFFAOYSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
CID 91682255
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine
CID 91682150
prop-2-enyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoate
CID 91682098
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91682729
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
CID 91683339
[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methanol
CID 2933314
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate?
The IUPAC name of prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate (CID 91682338) is prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate.
What is the SMILES notation for prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate?
The canonical SMILES for prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate is C#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1.
What is the InChIKey of prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate?
The InChIKey is GUEVYAHFDIZUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFIO4/c1-3-7-25-19(23)13-8-16(22)18(17(9-13)24-4-2)26-11-12-5-6-14(21)10-15(12)20/h1,5-6,8-10H,4,7,11H2,2H3.
What are the key properties of prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate?
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate has a molecular weight of 488.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate is sourced from PubChem (CID 91682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).