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

C31H24ClF3NNaO5 — CID 58244329

IUPACsodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C31H25ClF3NO5.Na/c32-26-17-25-24(30(38)39)14-16-40-28(25)18-29(26)41-23-12-6-19(7-13-23)27(37)5-1-3-21-4-2-15-36(21)22-10-8-20(9-11-22)31(33,34)35;/h2,4,6-13,15,17-18,24H,1,3,5,14,16H2,(H,38,39);/q;+1/p-1
InChIKeyRJFVAKRMALGFEK-UHFFFAOYSA-M
MW605.97 g/mol
LogP3.77
Rot. Bonds9

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

sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 58244329) has the molecular formula C31H24ClF3NNaO5 and a molecular weight of 605.97 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID58244329
Molecular FormulaC31H24ClF3NNaO5
Molecular Weight605.97 g/mol
Exact Mass605.12
IUPAC Namesodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C31H25ClF3NO5.Na/c32-26-17-25-24(30(38)39)14-16-40-28(25)18-29(26)41-23-12-6-19(7-13-23)27(37)5-1-3-21-4-2-15-36(21)22-10-8-20(9-11-22)31(33,34)35;/h2,4,6-13,15,17-18,24H,1,3,5,14,16H2,(H,38,39);/q;+1/p-1
InChIKeyRJFVAKRMALGFEK-UHFFFAOYSA-M
XLogP3.77
TPSA80.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 58244329) is sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(CCCc1cccn1-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-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is RJFVAKRMALGFEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H25ClF3NO5.Na/c32-26-17-25-24(30(38)39)14-16-40-28(25)18-29(26)41-23-12-6-19(7-13-23)27(37)5-1-3-21-4-2-15-36(21)22-10-8-20(9-11-22)31(33,34)35;/h2,4,6-13,15,17-18,24H,1,3,5,14,16H2,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 605.97 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 58244329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).