sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C31H28Cl2NNaO5 — CID 67166812

IUPACsodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2c(C3CC3)cc3c(c2C2CC2)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C31H29Cl2NO5.Na/c32-21-8-5-18(26(33)15-21)11-13-34-30(35)20-6-9-22(10-7-20)39-29-24(17-1-2-17)16-25-23(31(36)37)12-14-38-28(25)27(29)19-3-4-19;/h5-10,15-17,19,23H,1-4,11-14H2,(H,34,35)(H,36,37);/q;+1/p-1
InChIKeyJIFZLNYLYDINJH-UHFFFAOYSA-M
MW588.46 g/mol
LogP3.13
Rot. Bonds9

About sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67166812) has the molecular formula C31H28Cl2NNaO5 and a molecular weight of 588.46 g/mol. Its IUPAC name is sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67166812
Molecular FormulaC31H28Cl2NNaO5
Molecular Weight588.46 g/mol
Exact Mass587.12
IUPAC Namesodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2c(C3CC3)cc3c(c2C2CC2)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C31H29Cl2NO5.Na/c32-21-8-5-18(26(33)15-21)11-13-34-30(35)20-6-9-22(10-7-20)39-29-24(17-1-2-17)16-25-23(31(36)37)12-14-38-28(25)27(29)19-3-4-19;/h5-10,15-17,19,23H,1-4,11-14H2,(H,34,35)(H,36,37);/q;+1/p-1
InChIKeyJIFZLNYLYDINJH-UHFFFAOYSA-M
XLogP3.13
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67166812) is sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2c(C3CC3)cc3c(c2C2CC2)OCCC3C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is JIFZLNYLYDINJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29Cl2NO5.Na/c32-21-8-5-18(26(33)15-21)11-13-34-30(35)20-6-9-22(10-7-20)39-29-24(17-1-2-17)16-25-23(31(36)37)12-14-38-28(25)27(29)19-3-4-19;/h5-10,15-17,19,23H,1-4,11-14H2,(H,34,35)(H,36,37);/q;+1/p-1.
What are the key properties of sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 588.46 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67166812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).