[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate

C26H24ClNO5 — CID 4252952

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClNO5/c1-18(26(30)28-23-5-3-4-6-24(23)31-2)33-25(29)16-11-19-9-14-22(15-10-19)32-17-20-7-12-21(27)13-8-20/h3-16,18H,17H2,1-2H3,(H,28,30)
InChIKeyUKDQOKRUQNOWRA-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.51
Rot. Bonds9

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4252952) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4252952
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClNO5/c1-18(26(30)28-23-5-3-4-6-24(23)31-2)33-25(29)16-11-19-9-14-22(15-10-19)32-17-20-7-12-21(27)13-8-20/h3-16,18H,17H2,1-2H3,(H,28,30)
InChIKeyUKDQOKRUQNOWRA-UHFFFAOYSA-N
XLogP5.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.51
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

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4252952) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is COc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is UKDQOKRUQNOWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-18(26(30)28-23-5-3-4-6-24(23)31-2)33-25(29)16-11-19-9-14-22(15-10-19)32-17-20-7-12-21(27)13-8-20/h3-16,18H,17H2,1-2H3,(H,28,30).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 465.93 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).