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

C29H20ClF3N2O5 — CID 153200643

IUPAC6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccnc(C(F)(F)F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H20ClF3N2O5/c30-22-14-21-20(28(37)38)9-11-39-25(21)15-26(22)40-19-6-4-16(5-7-19)24(36)13-18-2-1-3-23(35-18)17-8-10-34-27(12-17)29(31,32)33/h1-8,10,12,14-15,20H,9,11,13H2,(H,37,38)
InChIKeyWJVNSFZCSZNAGX-UHFFFAOYSA-N
MW568.94 g/mol
LogP6.98
Rot. Bonds7

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

6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 153200643) has the molecular formula C29H20ClF3N2O5 and a molecular weight of 568.94 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID153200643
Molecular FormulaC29H20ClF3N2O5
Molecular Weight568.94 g/mol
Exact Mass568.10
IUPAC Name6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccnc(C(F)(F)F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H20ClF3N2O5/c30-22-14-21-20(28(37)38)9-11-39-25(21)15-26(22)40-19-6-4-16(5-7-19)24(36)13-18-2-1-3-23(35-18)17-8-10-34-27(12-17)29(31,32)33/h1-8,10,12,14-15,20H,9,11,13H2,(H,37,38)
InChIKeyWJVNSFZCSZNAGX-UHFFFAOYSA-N
XLogP6.98
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 153200643) is 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Cc1cccc(-c2ccnc(C(F)(F)F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is WJVNSFZCSZNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2O5/c30-22-14-21-20(28(37)38)9-11-39-25(21)15-26(22)40-19-6-4-16(5-7-19)24(36)13-18-2-1-3-23(35-18)17-8-10-34-27(12-17)29(31,32)33/h1-8,10,12,14-15,20H,9,11,13H2,(H,37,38).
What are the key properties of 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 568.94 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[6-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 153200643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).