7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one

C25H24ClNO3 — CID 169128453

IUPAC7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC=C/C=C(\C=C)COCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C25H24ClNO3/c1-3-8-19(4-2)17-29-18-21-15-20-11-12-22(26)16-24(20)27(25(21)28)13-14-30-23-9-6-5-7-10-23/h3-12,15-16H,1-2,13-14,17-18H2/b19-8+
InChIKeyXLLZOKSIRQQVJB-UFWORHAWSA-N
MW421.92 g/mol
LogP5.55
Rot. Bonds10

About 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one

7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one (PubChem CID 169128453) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
PubChem CID169128453
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC=C/C=C(\C=C)COCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
InChIInChI=1S/C25H24ClNO3/c1-3-8-19(4-2)17-29-18-21-15-20-11-12-22(26)16-24(20)27(25(21)28)13-14-30-23-9-6-5-7-10-23/h3-12,15-16H,1-2,13-14,17-18H2/b19-8+
InChIKeyXLLZOKSIRQQVJB-UFWORHAWSA-N
XLogP5.55
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[[[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 169128491
7-chloro-1-(2-phenoxyethyl)-3-(pyrrolidin-1-ylmethyl)quinolin-2-one
CID 26319674
7-chloro-3-methyl-1-(2-phenoxyethyl)quinolin-2-one
CID 169128473
N-[[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl]pyridine-2-carboxamide
CID 163359187
7-chloro-3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 26396881
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-[(1-methoxypropan-2-ylamino)methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 45172315
7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
CID 169128487
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-1-(2-phenoxyethyl)-3-[(1-thiophen-2-ylethylamino)methyl]quinolin-2-one
CID 45181917
1-benzyl-6-chloro-4-(2-phenoxyethyl)quinoxaline-2,3-dione
CID 2124712
7-chloro-1-[2-(4-methoxyphenoxy)ethyl]-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 163359200

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The IUPAC name of 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one (CID 169128453) is 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one.
What is the SMILES notation for 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The canonical SMILES for 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one is C=C/C=C(\C=C)COCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O.
What is the InChIKey of 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The InChIKey is XLLZOKSIRQQVJB-UFWORHAWSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-3-8-19(4-2)17-29-18-21-15-20-11-12-22(26)16-24(20)27(25(21)28)13-14-30-23-9-6-5-7-10-23/h3-12,15-16H,1-2,13-14,17-18H2/b19-8+.
What are the key properties of 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one has a molecular weight of 421.92 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one is sourced from PubChem (CID 169128453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).