ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate

C24H28N2O6 — CID 122400603

IUPACethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1cc(OC)ccc1-c1ccc(OC)cc1/C(N)=C/C(=O)OCC
InChIInChI=1S/C24H28N2O6/c1-5-31-23(27)13-21(25)19-11-15(29-3)7-9-17(19)18-10-8-16(30-4)12-20(18)22(26)14-24(28)32-6-2/h7-14H,5-6,25-26H2,1-4H3/b21-13-,22-14-
InChIKeyXLWJAWHROVZPOK-JZTLMNBPSA-N
MW440.50 g/mol
LogP3.10
Rot. Bonds9

About ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate

ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate (PubChem CID 122400603) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
PubChem CID122400603
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1cc(OC)ccc1-c1ccc(OC)cc1/C(N)=C/C(=O)OCC
InChIInChI=1S/C24H28N2O6/c1-5-31-23(27)13-21(25)19-11-15(29-3)7-9-17(19)18-10-8-16(30-4)12-20(18)22(26)14-24(28)32-6-2/h7-14H,5-6,25-26H2,1-4H3/b21-13-,22-14-
InChIKeyXLWJAWHROVZPOK-JZTLMNBPSA-N
XLogP3.10
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
ethyl 5-methoxy-2-(2-oxopropyl)benzoate
CID 134645022
2-(2-formyl-4-methoxyphenyl)-5-methoxybenzamide
CID 174287412
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
ethyl 3-(2-acetyl-4-methoxyphenoxy)prop-2-enoate
CID 155776978
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate (CID 122400603) is ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C(\N)c1cc(OC)ccc1-c1ccc(OC)cc1/C(N)=C/C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate?
The InChIKey is XLWJAWHROVZPOK-JZTLMNBPSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-31-23(27)13-21(25)19-11-15(29-3)7-9-17(19)18-10-8-16(30-4)12-20(18)22(26)14-24(28)32-6-2/h7-14H,5-6,25-26H2,1-4H3/b21-13-,22-14-.
What are the key properties of ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate?
ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate has a molecular weight of 440.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 122400603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).