[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C22H24ClNO6 — CID 46622994

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO6/c1-5-29-19-13-15(12-18(23)21(19)28-4)6-11-20(25)30-14(2)22(26)24-16-7-9-17(27-3)10-8-16/h6-14H,5H2,1-4H3,(H,24,26)/b11-6+
InChIKeyNNZBPSNAAJFPBR-IZZDOVSWSA-N
MW433.89 g/mol
LogP4.34
Rot. Bonds9

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 46622994) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID46622994
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO6/c1-5-29-19-13-15(12-18(23)21(19)28-4)6-11-20(25)30-14(2)22(26)24-16-7-9-17(27-3)10-8-16/h6-14H,5H2,1-4H3,(H,24,26)/b11-6+
InChIKeyNNZBPSNAAJFPBR-IZZDOVSWSA-N
XLogP4.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55422546
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146129
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 42975967
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 46622994) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)cc(Cl)c1OC.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is NNZBPSNAAJFPBR-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-5-29-19-13-15(12-18(23)21(19)28-4)6-11-20(25)30-14(2)22(26)24-16-7-9-17(27-3)10-8-16/h6-14H,5H2,1-4H3,(H,24,26)/b11-6+.
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 433.89 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46622994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).