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

C31H25ClF3NO5 — CID 58244330

IUPAC6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C31H25ClF3NO5/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)
InChIKeyQSVQWOCFHNKVII-UHFFFAOYSA-N
MW583.99 g/mol
LogP8.10
Rot. Bonds9

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

6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244330) has the molecular formula C31H25ClF3NO5 and a molecular weight of 583.99 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244330
Molecular FormulaC31H25ClF3NO5
Molecular Weight583.99 g/mol
Exact Mass583.14
IUPAC Name6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C31H25ClF3NO5/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)
InChIKeyQSVQWOCFHNKVII-UHFFFAOYSA-N
XLogP8.10
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244330) is 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(CCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is QSVQWOCFHNKVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3NO5/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).
What are the key properties of 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 583.99 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).