methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate

C21H21NO6 — CID 7861480

IUPACmethyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-26-18-10-5-15(6-11-18)7-12-20(24)28-14-19(23)22-13-16-3-8-17(9-4-16)21(25)27-2/h3-12H,13-14H2,1-2H3,(H,22,23)/b12-7+
InChIKeyVDOCRDSQDJPYKP-KPKJPENVSA-N
MW383.40 g/mol
LogP2.35
Rot. Bonds8

About methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 7861480) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
PubChem CID7861480
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-26-18-10-5-15(6-11-18)7-12-20(24)28-14-19(23)22-13-16-3-8-17(9-4-16)21(25)27-2/h3-12H,13-14H2,1-2H3,(H,22,23)/b12-7+
InChIKeyVDOCRDSQDJPYKP-KPKJPENVSA-N
XLogP2.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate (CID 7861480) is methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is VDOCRDSQDJPYKP-KPKJPENVSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-18-10-5-15(6-11-18)7-12-20(24)28-14-19(23)22-13-16-3-8-17(9-4-16)21(25)27-2/h3-12H,13-14H2,1-2H3,(H,22,23)/b12-7+.
What are the key properties of methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 7861480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).