3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid

C30H26Cl2FN3O5 — CID 118615250

IUPAC3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
SMILESCOc1cc2c(cc1-c1cc(F)cc(C(=O)O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H26Cl2FN3O5/c1-30(2,3)35(4)28(37)26-23-14-41-25-13-24(40-5)21(15-6-16(29(38)39)8-19(33)7-15)12-22(25)27(23)36(34-26)20-10-17(31)9-18(32)11-20/h6-13H,14H2,1-5H3,(H,38,39)
InChIKeyWAOQVVKRYGWHPX-UHFFFAOYSA-N
MW598.46 g/mol
LogP7.12
Rot. Bonds5

About 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid

3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid (PubChem CID 118615250) has the molecular formula C30H26Cl2FN3O5 and a molecular weight of 598.46 g/mol. Its IUPAC name is 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
PubChem CID118615250
Molecular FormulaC30H26Cl2FN3O5
Molecular Weight598.46 g/mol
Exact Mass597.12
IUPAC Name3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
SMILESCOc1cc2c(cc1-c1cc(F)cc(C(=O)O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H26Cl2FN3O5/c1-30(2,3)35(4)28(37)26-23-14-41-25-13-24(40-5)21(15-6-16(29(38)39)8-19(33)7-15)12-22(25)27(23)36(34-26)20-10-17(31)9-18(32)11-20/h6-13H,14H2,1-5H3,(H,38,39)
InChIKeyWAOQVVKRYGWHPX-UHFFFAOYSA-N
XLogP7.12
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.46
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid (CID 118615250) is 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid is COc1cc2c(cc1-c1cc(F)cc(C(=O)O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid?
The InChIKey is WAOQVVKRYGWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O5/c1-30(2,3)35(4)28(37)26-23-14-41-25-13-24(40-5)21(15-6-16(29(38)39)8-19(33)7-15)12-22(25)27(23)36(34-26)20-10-17(31)9-18(32)11-20/h6-13H,14H2,1-5H3,(H,38,39).
What are the key properties of 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid?
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid has a molecular weight of 598.46 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 118615250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).