[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C21H22ClNO5 — CID 7726788

IUPAC[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C21H22ClNO5/c1-14(2)28-18-9-7-15(11-19(18)26-3)8-10-21(25)27-13-20(24)23-17-6-4-5-16(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,24)/b10-8+
InChIKeyLSCXYBHOYBXKJQ-CSKARUKUSA-N
MW403.86 g/mol
LogP4.33
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7726788) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7726788
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C21H22ClNO5/c1-14(2)28-18-9-7-15(11-19(18)26-3)8-10-21(25)27-13-20(24)23-17-6-4-5-16(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,24)/b10-8+
InChIKeyLSCXYBHOYBXKJQ-CSKARUKUSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726830
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726271
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726768
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7726788) is [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2)ccc1OC(C)C.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is LSCXYBHOYBXKJQ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-14(2)28-18-9-7-15(11-19(18)26-3)8-10-21(25)27-13-20(24)23-17-6-4-5-16(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,24)/b10-8+.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 403.86 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7726788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).