3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione

C22H22ClNO3 — CID 90903586

IUPAC3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(-c2cccc(N)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C22H22ClNO3/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19H,2-4,8-9,24H2,1H3
InChIKeyBYXMFUAAXLQWCJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.81
Rot. Bonds2

About 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 90903586) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID90903586
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(-c2cccc(N)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C22H22ClNO3/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19H,2-4,8-9,24H2,1H3
InChIKeyBYXMFUAAXLQWCJ-UHFFFAOYSA-N
XLogP4.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
CID 90976968
N-[5-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]-2-methylphenyl]acetamide
CID 91579459
N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
CID 91217397
3-(2-chlorophenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54310651
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 90936853
9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 91494752
3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91026722
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
CID 53357361
3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione
CID 91143295
3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
CID 53357091
3-[4-(3-methoxyphenyl)phenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90987552

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione (CID 90903586) is 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione is Cc1cc(-c2cccc(N)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O.
What is the InChIKey of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is BYXMFUAAXLQWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19H,2-4,8-9,24H2,1H3.
What are the key properties of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione?
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 383.88 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).