7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one

C24H24ClN3O2 — CID 169128491

IUPAC7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC=C/C(=C\N=C)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C24H24ClN3O2/c1-3-18(15-26-2)16-27-17-20-13-19-9-10-21(25)14-23(19)28(24(20)29)11-12-30-22-7-5-4-6-8-22/h3-10,13-15,27H,1-2,11-12,16-17H2/b18-15+
InChIKeyDFKOZOSFKSPIGH-OBGWFSINSA-N
MW421.93 g/mol
LogP4.59
Rot. Bonds10

About 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one

7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one (PubChem CID 169128491) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
PubChem CID169128491
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC=C/C(=C\N=C)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C24H24ClN3O2/c1-3-18(15-26-2)16-27-17-20-13-19-9-10-21(25)14-23(19)28(24(20)29)11-12-30-22-7-5-4-6-8-22/h3-10,13-15,27H,1-2,11-12,16-17H2/b18-15+
InChIKeyDFKOZOSFKSPIGH-OBGWFSINSA-N
XLogP4.59
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 170086144
3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one
CID 169128512
7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 169128453
7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
CID 169128487
N-[[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl]pyridine-2-carboxamide
CID 163359187
7-chloro-3-[(1-methoxypropan-2-ylamino)methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 45172315
7-chloro-3-methyl-1-(2-phenoxyethyl)quinolin-2-one
CID 169128473
7-chloro-1-(2-phenoxyethyl)-3-(pyrrolidin-1-ylmethyl)quinolin-2-one
CID 26319674
7-chloro-1-[2-(4-methoxyphenoxy)ethyl]-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 163359200
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
1-benzyl-6-chloro-4-(2-phenoxyethyl)quinoxaline-2,3-dione
CID 2124712

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The IUPAC name of 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one (CID 169128491) is 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one.
What is the SMILES notation for 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The canonical SMILES for 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one is C=C/C(=C\N=C)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O.
What is the InChIKey of 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The InChIKey is DFKOZOSFKSPIGH-OBGWFSINSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-3-18(15-26-2)16-27-17-20-13-19-9-10-21(25)14-23(19)28(24(20)29)11-12-30-22-7-5-4-6-8-22/h3-10,13-15,27H,1-2,11-12,16-17H2/b18-15+.
What are the key properties of 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one has a molecular weight of 421.93 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one is sourced from PubChem (CID 169128491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).