2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

C19H20N2O5 — CID 144577578

IUPAC2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
SMILESCOc1ccc(/C=C/C(=O)OCCOC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-24-17-5-2-13(3-6-17)4-7-18(22)25-8-9-26-19(23)14-10-15(20)12-16(21)11-14/h2-7,10-12H,8-9,20-21H2,1H3/b7-4+
InChIKeyXYKFJMWBRZIRMH-QPJJXVBHSA-N
MW356.38 g/mol
LogP2.27
Rot. Bonds7

About 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 144577578) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
PubChem CID144577578
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
SMILESCOc1ccc(/C=C/C(=O)OCCOC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-24-17-5-2-13(3-6-17)4-7-18(22)25-8-9-26-19(23)14-10-15(20)12-16(21)11-14/h2-7,10-12H,8-9,20-21H2,1H3/b7-4+
InChIKeyXYKFJMWBRZIRMH-QPJJXVBHSA-N
XLogP2.27
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 68613360
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302
2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 66823301
6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
CID 59217453
2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 87168839
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68524985
2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89400920

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?
The IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 144577578) is 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.
What is the SMILES notation for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?
The canonical SMILES for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is COc1ccc(/C=C/C(=O)OCCOC(=O)c2cc(N)cc(N)c2)cc1.
What is the InChIKey of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?
The InChIKey is XYKFJMWBRZIRMH-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-24-17-5-2-13(3-6-17)4-7-18(22)25-8-9-26-19(23)14-10-15(20)12-16(21)11-14/h2-7,10-12H,8-9,20-21H2,1H3/b7-4+.
What are the key properties of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 356.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 144577578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).