3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione

C31H24ClN3O6 — CID 139226175

IUPAC3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c1C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H24ClN3O6/c1-31(2)16-23(36)26-24(17-31)41-28-27(25(26)18-7-6-8-21(15-18)35(38)39)29(37)34(20-13-11-19(32)12-14-20)30(33-28)40-22-9-4-3-5-10-22/h3-15,25H,16-17H2,1-2H3
InChIKeyCACMZIWVNHJHNT-UHFFFAOYSA-N
MW570.00 g/mol
LogP6.75
Rot. Bonds5

About 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione

3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione (PubChem CID 139226175) has the molecular formula C31H24ClN3O6 and a molecular weight of 570.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione
PubChem CID139226175
Molecular FormulaC31H24ClN3O6
Molecular Weight570.00 g/mol
Exact Mass569.14
IUPAC Name3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c1C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H24ClN3O6/c1-31(2)16-23(36)26-24(17-31)41-28-27(25(26)18-7-6-8-21(15-18)35(38)39)29(37)34(20-13-11-19(32)12-14-20)30(33-28)40-22-9-4-3-5-10-22/h3-15,25H,16-17H2,1-2H3
InChIKeyCACMZIWVNHJHNT-UHFFFAOYSA-N
XLogP6.75
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.00
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione
CID 139226180
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
CID 132524364
2,8,8-trimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d][1,3]oxazine-4,6-dione
CID 57149722
11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
CID 102421049
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3928237
13-(4-chlorophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4240170
1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione
CID 25067949
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094670

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione (CID 139226175) is 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione is CC1(C)CC(=O)C2=C(C1)Oc1nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c1C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione?
The InChIKey is CACMZIWVNHJHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O6/c1-31(2)16-23(36)26-24(17-31)41-28-27(25(26)18-7-6-8-21(15-18)35(38)39)29(37)34(20-13-11-19(32)12-14-20)30(33-28)40-22-9-4-3-5-10-22/h3-15,25H,16-17H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione?
3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione has a molecular weight of 570.00 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 139226175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).