[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C19H19ClO4 — CID 7757565

IUPAC[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H19ClO4/c1-13(15-7-5-4-6-8-15)24-18(21)10-9-14-11-16(20)19(23-3)17(12-14)22-2/h4-13H,1-3H3/b10-9+/t13-/m0/s1
InChIKeyNMYKTNWPFVHEDH-LXKVQUBZSA-N
MW346.81 g/mol
LogP4.67
Rot. Bonds6

About [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7757565) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7757565
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H19ClO4/c1-13(15-7-5-4-6-8-15)24-18(21)10-9-14-11-16(20)19(23-3)17(12-14)22-2/h4-13H,1-3H3/b10-9+/t13-/m0/s1
InChIKeyNMYKTNWPFVHEDH-LXKVQUBZSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 42975967
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18207415
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 7757565) is [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NMYKTNWPFVHEDH-LXKVQUBZSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-13(15-7-5-4-6-8-15)24-18(21)10-9-14-11-16(20)19(23-3)17(12-14)22-2/h4-13H,1-3H3/b10-9+/t13-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 346.81 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).