sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C30H23ClF3N2NaO5 — CID 67166156

IUPACsodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C30H24ClF3N2O5.Na/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34;/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39);/q;+1/p-1
InChIKeyWNCHVNNISGBCCF-UHFFFAOYSA-M
MW606.96 g/mol
LogP2.53
Rot. Bonds8

About sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67166156) has the molecular formula C30H23ClF3N2NaO5 and a molecular weight of 606.96 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67166156
Molecular FormulaC30H23ClF3N2NaO5
Molecular Weight606.96 g/mol
Exact Mass606.11
IUPAC Namesodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C30H24ClF3N2O5.Na/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34;/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39);/q;+1/p-1
InChIKeyWNCHVNNISGBCCF-UHFFFAOYSA-M
XLogP2.53
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.96
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67166156) is sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is WNCHVNNISGBCCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24ClF3N2O5.Na/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34;/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 606.96 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67166156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).