[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

C19H17ClO4 — CID 7787225

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClO4/c1-13(19(22)15-7-9-17(23-2)10-8-15)24-18(21)11-6-14-4-3-5-16(20)12-14/h3-13H,1-2H3/b11-6+/t13-/m0/s1
InChIKeyGCJZTMGMNYLZCM-VKUYVZBCSA-N
MW344.79 g/mol
LogP4.18
Rot. Bonds6

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787225) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787225
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClO4/c1-13(19(22)15-7-9-17(23-2)10-8-15)24-18(21)11-6-14-4-3-5-16(20)12-14/h3-13H,1-2H3/b11-6+/t13-/m0/s1
InChIKeyGCJZTMGMNYLZCM-VKUYVZBCSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.18
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

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2479775
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286153
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721527
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787225) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is COc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2cccc(Cl)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is GCJZTMGMNYLZCM-VKUYVZBCSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-13(19(22)15-7-9-17(23-2)10-8-15)24-18(21)11-6-14-4-3-5-16(20)12-14/h3-13H,1-2H3/b11-6+/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 344.79 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).