6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C24H17ClF3NO5 — CID 149127210

IUPAC6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1cccc(C(F)(F)F)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C24H17ClF3NO5/c25-18-11-17-16(23(31)32)8-9-33-20(17)12-21(18)34-15-6-4-13(5-7-15)19(30)10-14-2-1-3-22(29-14)24(26,27)28/h1-7,11-12,16H,8-10H2,(H,31,32)
InChIKeyRBDCBDPMQHLKOG-UHFFFAOYSA-N
MW491.85 g/mol
LogP5.92
Rot. Bonds6

About 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 149127210) has the molecular formula C24H17ClF3NO5 and a molecular weight of 491.85 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID149127210
Molecular FormulaC24H17ClF3NO5
Molecular Weight491.85 g/mol
Exact Mass491.07
IUPAC Name6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1cccc(C(F)(F)F)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C24H17ClF3NO5/c25-18-11-17-16(23(31)32)8-9-33-20(17)12-21(18)34-15-6-4-13(5-7-15)19(30)10-14-2-1-3-22(29-14)24(26,27)28/h1-7,11-12,16H,8-10H2,(H,31,32)
InChIKeyRBDCBDPMQHLKOG-UHFFFAOYSA-N
XLogP5.92
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 55.92
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-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 149127210) is 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Cc1cccc(C(F)(F)F)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is RBDCBDPMQHLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO5/c25-18-11-17-16(23(31)32)8-9-33-20(17)12-21(18)34-15-6-4-13(5-7-15)19(30)10-14-2-1-3-22(29-14)24(26,27)28/h1-7,11-12,16H,8-10H2,(H,31,32).
What are the key properties of 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 491.85 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 149127210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).