ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate

C21H21ClO3 — CID 141145497

IUPACethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
SMILESC=CCc1cc(C=CC(=O)OCC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO3/c1-3-5-18-14-16(9-13-21(23)24-4-2)8-12-20(18)25-15-17-6-10-19(22)11-7-17/h3,6-14H,1,4-5,15H2,2H3
InChIKeyFLNGYGRIKKRXKV-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.22
Rot. Bonds8

About ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate

ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate (PubChem CID 141145497) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
PubChem CID141145497
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Nameethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
SMILESC=CCc1cc(C=CC(=O)OCC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO3/c1-3-5-18-14-16(9-13-21(23)24-4-2)8-12-20(18)25-15-17-6-10-19(22)11-7-17/h3,6-14H,1,4-5,15H2,2H3
InChIKeyFLNGYGRIKKRXKV-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 141145499
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate (CID 141145497) is ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate is C=CCc1cc(C=CC(=O)OCC)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate?
The InChIKey is FLNGYGRIKKRXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c1-3-5-18-14-16(9-13-21(23)24-4-2)8-12-20(18)25-15-17-6-10-19(22)11-7-17/h3,6-14H,1,4-5,15H2,2H3.
What are the key properties of ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate?
ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate has a molecular weight of 356.85 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate is sourced from PubChem (CID 141145497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).