7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene

C26H27ClN2O3 — CID 169128487

IUPAC7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
SMILESC=CC.C=CC(=C)CNC(=O)c1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C23H21ClN2O3.C3H6/c1-3-16(2)15-25-22(27)20-13-17-9-10-18(24)14-21(17)26(23(20)28)11-12-29-19-7-5-4-6-8-19;1-3-2/h3-10,13-14H,1-2,11-12,15H2,(H,25,27);3H,1H2,2H3
InChIKeyIODQAJIWRMPORE-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.40
Rot. Bonds8

About 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene

7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene (PubChem CID 169128487) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene.

Molecular Properties

Compound Name7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
PubChem CID169128487
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
SMILESC=CC.C=CC(=C)CNC(=O)c1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C23H21ClN2O3.C3H6/c1-3-16(2)15-25-22(27)20-13-17-9-10-18(24)14-21(17)26(23(20)28)11-12-29-19-7-5-4-6-8-19;1-3-2/h3-10,13-14H,1-2,11-12,15H2,(H,25,27);3H,1H2,2H3
InChIKeyIODQAJIWRMPORE-UHFFFAOYSA-N
XLogP5.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-methyl-1-(2-phenoxyethyl)quinolin-2-one
CID 169128473
7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 169128491
3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one
CID 169128512
N-[[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl]pyridine-2-carboxamide
CID 163359187
7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 169128453
7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 170086144
7-chloro-3-[(1-methoxypropan-2-ylamino)methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 45172315
7-chloro-1-(2-phenoxyethyl)-3-(pyrrolidin-1-ylmethyl)quinolin-2-one
CID 26319674
1-benzyl-6-chloro-4-(2-phenoxyethyl)quinoxaline-2,3-dione
CID 2124712
7-chloro-1-(2-phenoxyethyl)-3-[(1-thiophen-2-ylethylamino)methyl]quinolin-2-one
CID 45181917
7-chloro-3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 26396881
2-phenoxyethyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843771

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene?
The IUPAC name of 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene (CID 169128487) is 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene.
What is the SMILES notation for 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene?
The canonical SMILES for 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene is C=CC.C=CC(=C)CNC(=O)c1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O.
What is the InChIKey of 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene?
The InChIKey is IODQAJIWRMPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3.C3H6/c1-3-16(2)15-25-22(27)20-13-17-9-10-18(24)14-21(17)26(23(20)28)11-12-29-19-7-5-4-6-8-19;1-3-2/h3-10,13-14H,1-2,11-12,15H2,(H,25,27);3H,1H2,2H3.
What are the key properties of 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene?
7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene has a molecular weight of 450.97 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene is sourced from PubChem (CID 169128487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).