dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate

C21H17NO4 — CID 11089322

IUPACdimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2cc(/C=C/c3ccccc3)ccc2n1
InChIInChI=1S/C21H17NO4/c1-25-20(23)17-13-19(21(24)26-2)22-18-11-10-15(12-16(17)18)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+
InChIKeyKVLWXKRWHIMDDT-CMDGGOBGSA-N
MW347.37 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate

dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate (PubChem CID 11089322) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate
PubChem CID11089322
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namedimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2cc(/C=C/c3ccccc3)ccc2n1
InChIInChI=1S/C21H17NO4/c1-25-20(23)17-13-19(21(24)26-2)22-18-11-10-15(12-16(17)18)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+
InChIKeyKVLWXKRWHIMDDT-CMDGGOBGSA-N
XLogP3.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
dimethyl 4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridine-2,6-dicarboxylate
CID 101466674
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
dimethyl 7-bromoquinoline-2,4-dicarboxylate
CID 67245888
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 4-(naphthalene-1-carbonyl)quinoline-2-carboxylate
CID 175123666
dimethyl 4-[(E)-2-[4-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]-N-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]phenyl]anilino]phenyl]ethenyl]pyridine-2,6-dicarboxylate
CID 53486705
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929
dimethyl 2-phenyl-5-[(E)-2-phenylethenyl]benzene-1,4-dicarboxylate
CID 134959139
2-[2-(4-methoxyphenyl)ethenyl]acridine-9-carboxylic acid
CID 152754992

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate?
The IUPAC name of dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate (CID 11089322) is dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate?
The canonical SMILES for dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)c2cc(/C=C/c3ccccc3)ccc2n1.
What is the InChIKey of dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate?
The InChIKey is KVLWXKRWHIMDDT-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-20(23)17-13-19(21(24)26-2)22-18-11-10-15(12-16(17)18)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+.
What are the key properties of dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate?
dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate is sourced from PubChem (CID 11089322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).