3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione

C29H20Cl2N2O4 — CID 139226180

IUPAC3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c(nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c1=O)O2
InChIInChI=1S/C29H20Cl2N2O4/c30-18-11-9-17(10-12-18)24-25-22(34)7-4-8-23(25)37-27-26(24)28(35)33(20-15-13-19(31)14-16-20)29(32-27)36-21-5-2-1-3-6-21/h1-3,5-6,9-16,24H,4,7-8H2
InChIKeyBLGVDJDQTXQGBS-UHFFFAOYSA-N
MW531.40 g/mol
LogP6.86
Rot. Bonds4

About 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione

3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione (PubChem CID 139226180) has the molecular formula C29H20Cl2N2O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione
PubChem CID139226180
Molecular FormulaC29H20Cl2N2O4
Molecular Weight531.40 g/mol
Exact Mass530.08
IUPAC Name3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c(nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c1=O)O2
InChIInChI=1S/C29H20Cl2N2O4/c30-18-11-9-17(10-12-18)24-25-22(34)7-4-8-23(25)37-27-26(24)28(35)33(20-15-13-19(31)14-16-20)29(32-27)36-21-5-2-1-3-6-21/h1-3,5-6,9-16,24H,4,7-8H2
InChIKeyBLGVDJDQTXQGBS-UHFFFAOYSA-N
XLogP6.86
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione with MolForge

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Related Compounds

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
2-amino-4-[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 86573828
(9R)-13-(2-methoxyphenyl)-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 41067448
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437
3-(4-chlorophenyl)-2-phenoxyquinazolin-4-one
CID 86039228
(9S)-13-benzyl-9-(4-methoxyphenyl)-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 40901398
(9S)-13-(2-hydroxyphenyl)-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 135855537
(9R)-13-(2-hydroxyphenyl)-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 135855536
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-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 41067258
9-(4-methoxyphenyl)-13-thiophen-2-yl-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 4974703
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione (CID 139226180) is 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione is O=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c(nc(Oc3ccccc3)n(-c3ccc(Cl)cc3)c1=O)O2.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione?
The InChIKey is BLGVDJDQTXQGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N2O4/c30-18-11-9-17(10-12-18)24-25-22(34)7-4-8-23(25)37-27-26(24)28(35)33(20-15-13-19(31)14-16-20)29(32-27)36-21-5-2-1-3-6-21/h1-3,5-6,9-16,24H,4,7-8H2.
What are the key properties of 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione?
3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione has a molecular weight of 531.40 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-2-phenoxy-5,7,8,9-tetrahydrochromeno[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 139226180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).