7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one

C29H33ClN2O3 — CID 170086144

IUPAC7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC/C=C(\C=C/C(=C/CC)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O)OC
InChIInChI=1S/C29H33ClN2O3/c1-4-9-22(12-15-26(5-2)34-3)20-31-21-24-18-23-13-14-25(30)19-28(23)32(29(24)33)16-17-35-27-10-7-6-8-11-27/h5-15,18-19,31H,4,16-17,20-21H2,1-3H3/b15-12-,22-9-,26-5+
InChIKeyCKMXVAHEFBCUBF-VVPSXORPSA-N
MW493.05 g/mol
LogP6.27
Rot. Bonds12

About 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one

7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one (PubChem CID 170086144) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
PubChem CID170086144
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one
SMILESC/C=C(\C=C/C(=C/CC)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O)OC
InChIInChI=1S/C29H33ClN2O3/c1-4-9-22(12-15-26(5-2)34-3)20-31-21-24-18-23-13-14-25(30)19-28(23)32(29(24)33)16-17-35-27-10-7-6-8-11-27/h5-15,18-19,31H,4,16-17,20-21H2,1-3H3/b15-12-,22-9-,26-5+
InChIKeyCKMXVAHEFBCUBF-VVPSXORPSA-N
XLogP6.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
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-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-(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-1-(2-phenoxyethyl)-3-(pyrrolidin-1-ylmethyl)quinolin-2-one
CID 26319674
7-chloro-N-(2-methylidenebut-3-enyl)-2-oxo-1-(2-phenoxyethyl)quinoline-3-carboxamide;prop-1-ene
CID 169128487
7-chloro-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]-1-(2-phenoxyethyl)quinolin-2-one
CID 169128453
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-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The IUPAC name of 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one (CID 170086144) is 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one.
What is the SMILES notation for 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The canonical SMILES for 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one is C/C=C(\C=C/C(=C/CC)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O)OC.
What is the InChIKey of 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
The InChIKey is CKMXVAHEFBCUBF-VVPSXORPSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-4-9-22(12-15-26(5-2)34-3)20-31-21-24-18-23-13-14-25(30)19-28(23)32(29(24)33)16-17-35-27-10-7-6-8-11-27/h5-15,18-19,31H,4,16-17,20-21H2,1-3H3/b15-12-,22-9-,26-5+.
What are the key properties of 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one?
7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one has a molecular weight of 493.05 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[[(2Z,3Z,5E)-5-methoxy-2-propylidenehepta-3,5-dienyl]amino]methyl]-1-(2-phenoxyethyl)quinolin-2-one is sourced from PubChem (CID 170086144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).