(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione

C24H18ClNO4 — CID 11640356

IUPAC(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
SMILESCc1cccc([C@@H]2OC(=O)[C@@]3(O2)C(=O)N(c2ccccc2)[C@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18ClNO4/c1-15-6-5-7-17(14-15)21-29-23(28)24(30-21)20(16-10-12-18(25)13-11-16)26(22(24)27)19-8-3-2-4-9-19/h2-14,20-21H,1H3/t20-,21+,24-/m0/s1
InChIKeyWHCVMHQIJAOMHY-IMSXRSKXSA-N
MW419.86 g/mol
LogP4.75
Rot. Bonds3

About (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione

(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione (PubChem CID 11640356) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione.

Molecular Properties

Compound Name(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
PubChem CID11640356
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
SMILESCc1cccc([C@@H]2OC(=O)[C@@]3(O2)C(=O)N(c2ccccc2)[C@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18ClNO4/c1-15-6-5-7-17(14-15)21-29-23(28)24(30-21)20(16-10-12-18(25)13-11-16)26(22(24)27)19-8-3-2-4-9-19/h2-14,20-21H,1H3/t20-,21+,24-/m0/s1
InChIKeyWHCVMHQIJAOMHY-IMSXRSKXSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
CID 11591056
(4R,5R)-1,3-bis(4-chlorophenyl)-4-methyl-5-(3-methylphenyl)-4-(trifluoromethyl)imidazolidin-2-one
CID 157146502
(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
CID 11503513
(3R,4R)-3-chloro-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
CID 11315951
(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
CID 161492964
(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one
CID 135036434
(5S)-1-[4-(4-chlorophenoxy)phenyl]-5-(3-methylphenyl)imidazolidin-2-one
CID 71091242
3-amino-4-(4-chlorophenyl)-1-(3-methylphenyl)azetidin-2-one
CID 102536930
2-(3-methylphenyl)-1,3-diphenylimidazolidine
CID 614021
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 58007393

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?
The IUPAC name of (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione (CID 11640356) is (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione.
What is the SMILES notation for (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?
The canonical SMILES for (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione is Cc1cccc([C@@H]2OC(=O)[C@@]3(O2)C(=O)N(c2ccccc2)[C@H]3c2ccc(Cl)cc2)c1.
What is the InChIKey of (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?
The InChIKey is WHCVMHQIJAOMHY-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-15-6-5-7-17(14-15)21-29-23(28)24(30-21)20(16-10-12-18(25)13-11-16)26(22(24)27)19-8-3-2-4-9-19/h2-14,20-21H,1H3/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?
(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione has a molecular weight of 419.86 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione is sourced from PubChem (CID 11640356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).