diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate

C20H21NO6 — CID 6277559

IUPACdiethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(/C=C/C(=O)OC)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C20H21NO6/c1-4-26-19(23)16-13-9-6-12(8-11-15(22)25-3)7-10-14(13)17(18(16)21)20(24)27-5-2/h6-11H,4-5,21H2,1-3H3/b11-8+
InChIKeyDPWBJODWONDKNU-DHZHZOJOSA-N
MW371.39 g/mol
LogP2.91
Rot. Bonds6

About diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate (PubChem CID 6277559) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
PubChem CID6277559
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namediethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(/C=C/C(=O)OC)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C20H21NO6/c1-4-26-19(23)16-13-9-6-12(8-11-15(22)25-3)7-10-14(13)17(18(16)21)20(24)27-5-2/h6-11H,4-5,21H2,1-3H3/b11-8+
InChIKeyDPWBJODWONDKNU-DHZHZOJOSA-N
XLogP2.91
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
CID 67780532
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 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate (CID 6277559) is diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(/C=C/C(=O)OC)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate?
The InChIKey is DPWBJODWONDKNU-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-26-19(23)16-13-9-6-12(8-11-15(22)25-3)7-10-14(13)17(18(16)21)20(24)27-5-2/h6-11H,4-5,21H2,1-3H3/b11-8+.
What are the key properties of diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 6277559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).