prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate

C19H17Cl2FO4 — CID 91682255

IUPACprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
SMILESC=CCOC(=O)c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H17Cl2FO4/c1-3-7-25-19(23)13-8-16(21)18(17(9-13)24-4-2)26-11-12-5-6-14(22)10-15(12)20/h3,5-6,8-10H,1,4,7,11H2,2H3
InChIKeyWWQXJQHSWSSOIB-UHFFFAOYSA-N
MW399.25 g/mol
LogP5.45
Rot. Bonds8

About prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate

prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate (PubChem CID 91682255) has the molecular formula C19H17Cl2FO4 and a molecular weight of 399.25 g/mol. Its IUPAC name is prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
PubChem CID91682255
Molecular FormulaC19H17Cl2FO4
Molecular Weight399.25 g/mol
Exact Mass398.05
IUPAC Nameprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
SMILESC=CCOC(=O)c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(OCC)c1
InChIInChI=1S/C19H17Cl2FO4/c1-3-7-25-19(23)13-8-16(21)18(17(9-13)24-4-2)26-11-12-5-6-14(22)10-15(12)20/h3,5-6,8-10H,1,4,7,11H2,2H3
InChIKeyWWQXJQHSWSSOIB-UHFFFAOYSA-N
XLogP5.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.25
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoate
CID 91682098
prop-2-enyl 3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]benzoate
CID 91682236
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate
CID 91681936
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
prop-2-enyl 3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxybenzoate
CID 91680031
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide
CID 132591240

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate?
The IUPAC name of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate (CID 91682255) is prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate.
What is the SMILES notation for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate?
The canonical SMILES for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate is C=CCOC(=O)c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(OCC)c1.
What is the InChIKey of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate?
The InChIKey is WWQXJQHSWSSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FO4/c1-3-7-25-19(23)13-8-16(21)18(17(9-13)24-4-2)26-11-12-5-6-14(22)10-15(12)20/h3,5-6,8-10H,1,4,7,11H2,2H3.
What are the key properties of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate?
prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate has a molecular weight of 399.25 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate is sourced from PubChem (CID 91682255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).