methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate

C22H19NO5 — CID 21334858

IUPACmethyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
SMILESCNC(=O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C22H19NO5/c1-23-19(24)13-7-15-3-9-17(10-4-15)21(26)22(27)18-11-5-16(6-12-18)8-14-20(25)28-2/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+
InChIKeyGRJMGNHSRNPGGV-FNCQTZNRSA-N
MW377.40 g/mol
LogP2.70
Rot. Bonds7

About methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate (PubChem CID 21334858) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
PubChem CID21334858
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Namemethyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
SMILESCNC(=O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C22H19NO5/c1-23-19(24)13-7-15-3-9-17(10-4-15)21(26)22(27)18-11-5-16(6-12-18)8-14-20(25)28-2/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+
InChIKeyGRJMGNHSRNPGGV-FNCQTZNRSA-N
XLogP2.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11008713
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
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CID 622059
(E)-3-(4-iodophenyl)-N-methylprop-2-enamide
CID 147337787
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate (CID 21334858) is methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate is CNC(=O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate?
The InChIKey is GRJMGNHSRNPGGV-FNCQTZNRSA-N. The full InChI is InChI=1S/C22H19NO5/c1-23-19(24)13-7-15-3-9-17(10-4-15)21(26)22(27)18-11-5-16(6-12-18)8-14-20(25)28-2/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+.
What are the key properties of methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate is sourced from PubChem (CID 21334858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).