1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C16H18ClNO4 — CID 108735805

IUPAC1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)CCl)CC1)CC2=O
InChIInChI=1S/C16H18ClNO4/c1-21-11-2-3-12-13(19)9-16(22-14(12)8-11)4-6-18(7-5-16)15(20)10-17/h2-3,8H,4-7,9-10H2,1H3
InChIKeyYYJYTGYAOPPLLQ-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.26
Rot. Bonds2

About 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735805) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735805
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)CCl)CC1)CC2=O
InChIInChI=1S/C16H18ClNO4/c1-21-11-2-3-12-13(19)9-16(22-14(12)8-11)4-6-18(7-5-16)15(20)10-17/h2-3,8H,4-7,9-10H2,1H3
InChIKeyYYJYTGYAOPPLLQ-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-butanoyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735814
1'-(2-cyclohexylacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758841
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
prop-2-enyl 7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735806
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810220
7-methoxy-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758942
1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
1'-[4-(dimethylamino)benzoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735789
1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758844
7-methoxy-1'-[(4-methylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770657

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735805) is 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)OC1(CCN(C(=O)CCl)CC1)CC2=O.
What is the InChIKey of 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YYJYTGYAOPPLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-21-11-2-3-12-13(19)9-16(22-14(12)8-11)4-6-18(7-5-16)15(20)10-17/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 323.78 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).