6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C28H19Cl2FN2O5 — CID 67287015

IUPAC6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1ccc(F)c(-c2ccc(Cl)cc2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H19Cl2FN2O5/c29-17-5-1-15(2-6-17)26-22(31)9-10-25(32-26)33-27(34)16-3-7-18(8-4-16)38-24-14-23-20(13-21(24)30)19(28(35)36)11-12-37-23/h1-10,13-14,19H,11-12H2,(H,35,36)(H,32,33,34)
InChIKeyHYHJMSJZZBYJBZ-UHFFFAOYSA-N
MW553.37 g/mol
LogP7.19
Rot. Bonds6

About 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67287015) has the molecular formula C28H19Cl2FN2O5 and a molecular weight of 553.37 g/mol. Its IUPAC name is 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67287015
Molecular FormulaC28H19Cl2FN2O5
Molecular Weight553.37 g/mol
Exact Mass552.07
IUPAC Name6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1ccc(F)c(-c2ccc(Cl)cc2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H19Cl2FN2O5/c29-17-5-1-15(2-6-17)26-22(31)9-10-25(32-26)33-27(34)16-3-7-18(8-4-16)38-24-14-23-20(13-21(24)30)19(28(35)36)11-12-37-23/h1-10,13-14,19H,11-12H2,(H,35,36)(H,32,33,34)
InChIKeyHYHJMSJZZBYJBZ-UHFFFAOYSA-N
XLogP7.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733
6-chloro-7-[4-[(6-chloroquinoxalin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701752
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346
6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288943
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
CID 89050649
6-chloro-7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339543
6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287633
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288389
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244336
[6-chloro-7-[4-[[5-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392738

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67287015) is 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Nc1ccc(F)c(-c2ccc(Cl)cc2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is HYHJMSJZZBYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2FN2O5/c29-17-5-1-15(2-6-17)26-22(31)9-10-25(32-26)33-27(34)16-3-7-18(8-4-16)38-24-14-23-20(13-21(24)30)19(28(35)36)11-12-37-23/h1-10,13-14,19H,11-12H2,(H,35,36)(H,32,33,34).
What are the key properties of 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 553.37 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67287015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).