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

C14H15NO4 — CID 20667123

IUPACmethyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N)cc1/C=C/C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)7-4-10-3-6-12(15)9-11(10)5-8-14(17)19-2/h3-9H,15H2,1-2H3/b7-4+,8-5+
InChIKeyVMSGEPWXVOVYBC-NSLJXJERSA-N
MW261.28 g/mol
LogP1.64
Rot. Bonds4

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

methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 20667123) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID20667123
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N)cc1/C=C/C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)7-4-10-3-6-12(15)9-11(10)5-8-14(17)19-2/h3-9H,15H2,1-2H3/b7-4+,8-5+
InChIKeyVMSGEPWXVOVYBC-NSLJXJERSA-N
XLogP1.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 20667123) is methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N)cc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is VMSGEPWXVOVYBC-NSLJXJERSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)7-4-10-3-6-12(15)9-11(10)5-8-14(17)19-2/h3-9H,15H2,1-2H3/b7-4+,8-5+.
What are the key properties of methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 20667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).