methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate

C26H19ClN2O3 — CID 66680207

IUPACmethyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1cccc(-c2cccc3cccnc23)c1
InChIInChI=1S/C26H19ClN2O3/c1-32-26(31)22-16-20(27)11-12-23(22)29-24(30)13-10-17-5-2-7-19(15-17)21-9-3-6-18-8-4-14-28-25(18)21/h2-16H,1H3,(H,29,30)/b13-10+
InChIKeyBSHAYSXMYGHRED-JLHYYAGUSA-N
MW442.90 g/mol
LogP5.99
Rot. Bonds5

About methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate

methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 66680207) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID66680207
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC Namemethyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1cccc(-c2cccc3cccnc23)c1
InChIInChI=1S/C26H19ClN2O3/c1-32-26(31)22-16-20(27)11-12-23(22)29-24(30)13-10-17-5-2-7-19(15-17)21-9-3-6-18-8-4-14-28-25(18)21/h2-16H,1H3,(H,29,30)/b13-10+
InChIKeyBSHAYSXMYGHRED-JLHYYAGUSA-N
XLogP5.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
methyl 3-quinolin-8-ylbenzoate
CID 4189037
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
(E)-3-(3-fluorophenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123578
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 134039289
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6167581
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
(E)-N-(2-amino-4-chlorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867858
(E)-3-(3-chlorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 2521630

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate (CID 66680207) is methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1cccc(-c2cccc3cccnc23)c1.
What is the InChIKey of methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is BSHAYSXMYGHRED-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-32-26(31)22-16-20(27)11-12-23(22)29-24(30)13-10-17-5-2-7-19(15-17)21-9-3-6-18-8-4-14-28-25(18)21/h2-16H,1H3,(H,29,30)/b13-10+.
What are the key properties of methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate?
methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 442.90 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 66680207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).