4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

C26H23F3N2O3 — CID 132524364

IUPAC4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(C(F)(F)F)nn3-c2ccccc2)c1
InChIInChI=1S/C26H23F3N2O3/c1-25(2)13-18(32)21-19(14-25)34-24-22(20(21)15-8-7-11-17(12-15)33-3)23(26(27,28)29)30-31(24)16-9-5-4-6-10-16/h4-12,20H,13-14H2,1-3H3
InChIKeyDHQZOOVMYPAVGE-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.07
Rot. Bonds3

About 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (PubChem CID 132524364) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
PubChem CID132524364
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(C(F)(F)F)nn3-c2ccccc2)c1
InChIInChI=1S/C26H23F3N2O3/c1-25(2)13-18(32)21-19(14-25)34-24-22(20(21)15-8-7-11-17(12-15)33-3)23(26(27,28)29)30-31(24)16-9-5-4-6-10-16/h4-12,20H,13-14H2,1-3H3
InChIKeyDHQZOOVMYPAVGE-UHFFFAOYSA-N
XLogP6.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-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 2024583
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
(9R)-9-(3,4-dimethoxyphenyl)-13-(2-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 2022123
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
(9S)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-naphthalen-1-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 2007959
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-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 2001869
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-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 6373788
(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 2016122
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-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 2002847

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (CID 132524364) is 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is COc1cccc(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(C(F)(F)F)nn3-c2ccccc2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The InChIKey is DHQZOOVMYPAVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-25(2)13-18(32)21-19(14-25)34-24-22(20(21)15-8-7-11-17(12-15)33-3)23(26(27,28)29)30-31(24)16-9-5-4-6-10-16/h4-12,20H,13-14H2,1-3H3.
What are the key properties of 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one has a molecular weight of 468.48 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is sourced from PubChem (CID 132524364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).