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

C21H22N2O4 — CID 102327819

IUPACmethyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCNc2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-26-20(24)13-7-16-3-9-18(10-4-16)22-15-23-19-11-5-17(6-12-19)8-14-21(25)27-2/h3-14,22-23H,15H2,1-2H3/b13-7+,14-8+
InChIKeyABRJDJYWIICYLY-FNCQTZNRSA-N
MW366.42 g/mol
LogP3.54
Rot. Bonds8

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

methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate (PubChem CID 102327819) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
PubChem CID102327819
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCNc2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-26-20(24)13-7-16-3-9-18(10-4-16)22-15-23-19-11-5-17(6-12-19)8-14-21(25)27-2/h3-14,22-23H,15H2,1-2H3/b13-7+,14-8+
InChIKeyABRJDJYWIICYLY-FNCQTZNRSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (E)-3-[4-(2-methylprop-2-enoylamino)phenyl]prop-2-enoate
CID 18329218
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate (CID 102327819) is methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NCNc2ccc(/C=C/C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate?
The InChIKey is ABRJDJYWIICYLY-FNCQTZNRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-20(24)13-7-16-3-9-18(10-4-16)22-15-23-19-11-5-17(6-12-19)8-14-21(25)27-2/h3-14,22-23H,15H2,1-2H3/b13-7+,14-8+.
What are the key properties of methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 102327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).