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

C25H20Cl2FNO5 — CID 44598930

IUPAC6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCC(F)c1ccc(Cl)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H20Cl2FNO5/c26-16-5-1-14(2-6-16)21(28)13-29-24(30)15-3-7-17(8-4-15)34-23-12-22-19(11-20(23)27)18(25(31)32)9-10-33-22/h1-8,11-12,18,21H,9-10,13H2,(H,29,30)(H,31,32)
InChIKeyNQXNUYQHEAMNBR-UHFFFAOYSA-N
MW504.34 g/mol
LogP6.18
Rot. Bonds7

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

6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44598930) has the molecular formula C25H20Cl2FNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44598930
Molecular FormulaC25H20Cl2FNO5
Molecular Weight504.34 g/mol
Exact Mass503.07
IUPAC Name6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCC(F)c1ccc(Cl)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H20Cl2FNO5/c26-16-5-1-14(2-6-16)21(28)13-29-24(30)15-3-7-17(8-4-15)34-23-12-22-19(11-20(23)27)18(25(31)32)9-10-33-22/h1-8,11-12,18,21H,9-10,13H2,(H,29,30)(H,31,32)
InChIKeyNQXNUYQHEAMNBR-UHFFFAOYSA-N
XLogP6.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44598930) is 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCC(F)c1ccc(Cl)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is NQXNUYQHEAMNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FNO5/c26-16-5-1-14(2-6-16)21(28)13-29-24(30)15-3-7-17(8-4-15)34-23-12-22-19(11-20(23)27)18(25(31)32)9-10-33-22/h1-8,11-12,18,21H,9-10,13H2,(H,29,30)(H,31,32).
What are the key properties of 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 504.34 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-fluoroethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).