prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate

C18H17ClO3 — CID 91681906

IUPACprop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate
SMILESC=CCOC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1
InChIInChI=1S/C18H17ClO3/c1-3-10-21-18(20)14-8-9-17(16(19)11-14)22-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3
InChIKeyYCNRULKEDSBTJB-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.57
Rot. Bonds6

About prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate

prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate (PubChem CID 91681906) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate
PubChem CID91681906
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Nameprop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate
SMILESC=CCOC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1
InChIInChI=1S/C18H17ClO3/c1-3-10-21-18(20)14-8-9-17(16(19)11-14)22-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3
InChIKeyYCNRULKEDSBTJB-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate
CID 91681936
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
prop-2-enyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoate
CID 91682098
propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
CID 82057509
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzamide
CID 91682780
1-[3-chloro-4-[(2,3-dichlorophenyl)methoxy]phenyl]ethanone
CID 107306491
ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91685998
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-4-[(2-methylphenoxy)methyl]benzamide
CID 102670666
3-iodo-4-[(2-methylphenyl)methoxy]benzamide
CID 91682054
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The IUPAC name of prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate (CID 91681906) is prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The canonical SMILES for prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate is C=CCOC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1.
What is the InChIKey of prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The InChIKey is YCNRULKEDSBTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-10-21-18(20)14-8-9-17(16(19)11-14)22-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3.
What are the key properties of prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate?
prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate has a molecular weight of 316.78 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 91681906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).