methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate

C18H18N2O4 — CID 91202728

IUPACmethyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc(C(=O)OC)cc2N)c(N)c1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)13-7-5-11(15(19)9-13)3-4-12-6-8-14(10-16(12)20)18(22)24-2/h3-10H,19-20H2,1-2H3
InChIKeyXLYXGTABBRWEMU-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate

methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate (PubChem CID 91202728) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
PubChem CID91202728
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc(C(=O)OC)cc2N)c(N)c1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)13-7-5-11(15(19)9-13)3-4-12-6-8-14(10-16(12)20)18(22)24-2/h3-10H,19-20H2,1-2H3
InChIKeyXLYXGTABBRWEMU-UHFFFAOYSA-N
XLogP2.59
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 164531340
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CID 147050972
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
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methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 3-amino-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170802029
methyl 4-formyl-3-iodobenzoate
CID 131403378
ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
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CID 163342868

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate (CID 91202728) is methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2ccc(C(=O)OC)cc2N)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate?
The InChIKey is XLYXGTABBRWEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-17(21)13-7-5-11(15(19)9-13)3-4-12-6-8-14(10-16(12)20)18(22)24-2/h3-10H,19-20H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate?
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate is sourced from PubChem (CID 91202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).