[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C19H23ClO5 — CID 7804818

IUPAC[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H23ClO5/c1-12(2)24-19-14(20)10-13(11-17(19)23-3)8-9-18(22)25-16-7-5-4-6-15(16)21/h8-12,16H,4-7H2,1-3H3/b9-8+/t16-/m1/s1
InChIKeyLMSPQWHDKWAUDU-ROJDOSBLSA-N
MW366.84 g/mol
LogP4.20
Rot. Bonds6

About [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7804818) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7804818
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H23ClO5/c1-12(2)24-19-14(20)10-13(11-17(19)23-3)8-9-18(22)25-16-7-5-4-6-15(16)21/h8-12,16H,4-7H2,1-3H3/b9-8+/t16-/m1/s1
InChIKeyLMSPQWHDKWAUDU-ROJDOSBLSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 4215502
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75981533
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804800
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564719
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981658
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804775
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804773

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7804818) is [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(Cl)c1OC(C)C.
What is the InChIKey of [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is LMSPQWHDKWAUDU-ROJDOSBLSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-12(2)24-19-14(20)10-13(11-17(19)23-3)8-9-18(22)25-16-7-5-4-6-15(16)21/h8-12,16H,4-7H2,1-3H3/b9-8+/t16-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 366.84 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7804818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).