5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde

C15H18ClNO4 — CID 104665561

IUPAC5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OC(C)C(=O)N1CCCC1
InChIInChI=1S/C15H18ClNO4/c1-10(15(19)17-5-3-4-6-17)21-14-11(9-18)7-12(16)8-13(14)20-2/h7-10H,3-6H2,1-2H3
InChIKeyIDCKJAURPBVTSG-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.55
Rot. Bonds5

About 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde

5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde (PubChem CID 104665561) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde
PubChem CID104665561
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OC(C)C(=O)N1CCCC1
InChIInChI=1S/C15H18ClNO4/c1-10(15(19)17-5-3-4-6-17)21-14-11(9-18)7-12(16)8-13(14)20-2/h7-10H,3-6H2,1-2H3
InChIKeyIDCKJAURPBVTSG-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-propylpropanamide
CID 104665459
3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43516097
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804800
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18207415
2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
CID 77089818
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-amino-4-methoxyphenoxy)-1-piperidin-1-ylpropan-1-one
CID 103201252
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde?
The IUPAC name of 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde (CID 104665561) is 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde.
What is the SMILES notation for 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde?
The canonical SMILES for 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde is COc1cc(Cl)cc(C=O)c1OC(C)C(=O)N1CCCC1.
What is the InChIKey of 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde?
The InChIKey is IDCKJAURPBVTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10(15(19)17-5-3-4-6-17)21-14-11(9-18)7-12(16)8-13(14)20-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde?
5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde has a molecular weight of 311.76 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde is sourced from PubChem (CID 104665561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).