methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate

C22H18N2O6 — CID 74890557

IUPACmethyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)/C=C\c2cc(=O)[nH]c3cc(C(=O)OC)ccc23)c1
InChIInChI=1S/C22H18N2O6/c1-29-21(27)14-4-3-5-16(10-14)23-19(25)9-7-13-12-20(26)24-18-11-15(22(28)30-2)6-8-17(13)18/h3-12H,1-2H3,(H,23,25)(H,24,26)/b9-7-
InChIKeyYVQBEMYHWQXYAX-CLFYSBASSA-N
MW406.39 g/mol
LogP2.75
Rot. Bonds5

About methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate

methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate (PubChem CID 74890557) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate
PubChem CID74890557
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)/C=C\c2cc(=O)[nH]c3cc(C(=O)OC)ccc23)c1
InChIInChI=1S/C22H18N2O6/c1-29-21(27)14-4-3-5-16(10-14)23-19(25)9-7-13-12-20(26)24-18-11-15(22(28)30-2)6-8-17(13)18/h3-12H,1-2H3,(H,23,25)(H,24,26)/b9-7-
InChIKeyYVQBEMYHWQXYAX-CLFYSBASSA-N
XLogP2.75
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate?
The IUPAC name of methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate (CID 74890557) is methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate?
The canonical SMILES for methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate is COC(=O)c1cccc(NC(=O)/C=C\c2cc(=O)[nH]c3cc(C(=O)OC)ccc23)c1.
What is the InChIKey of methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate?
The InChIKey is YVQBEMYHWQXYAX-CLFYSBASSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-21(27)14-4-3-5-16(10-14)23-19(25)9-7-13-12-20(26)24-18-11-15(22(28)30-2)6-8-17(13)18/h3-12H,1-2H3,(H,23,25)(H,24,26)/b9-7-.
What are the key properties of methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate?
methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate is sourced from PubChem (CID 74890557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).