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

C25H20Cl2FNO5 — CID 87261003

IUPAC6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(CCF)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C25H20Cl2FNO5/c26-16-3-5-17(6-4-16)29(11-10-28)24(30)15-1-7-18(8-2-15)34-23-14-22-20(13-21(23)27)19(25(31)32)9-12-33-22/h1-8,13-14,19H,9-12H2,(H,31,32)
InChIKeyALKUGSKENXWPBI-UHFFFAOYSA-N
MW504.34 g/mol
LogP6.35
Rot. Bonds7

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

6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 87261003) has the molecular formula C25H20Cl2FNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID87261003
Molecular FormulaC25H20Cl2FNO5
Molecular Weight504.34 g/mol
Exact Mass503.07
IUPAC Name6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(CCF)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C25H20Cl2FNO5/c26-16-3-5-17(6-4-16)29(11-10-28)24(30)15-1-7-18(8-2-15)34-23-14-22-20(13-21(23)27)19(25(31)32)9-12-33-22/h1-8,13-14,19H,9-12H2,(H,31,32)
InChIKeyALKUGSKENXWPBI-UHFFFAOYSA-N
XLogP6.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 87261003) is 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(CCF)c4ccc(Cl)cc4)cc3)c(Cl)cc21.
What is the InChIKey of 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is ALKUGSKENXWPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FNO5/c26-16-3-5-17(6-4-16)29(11-10-28)24(30)15-1-7-18(8-2-15)34-23-14-22-20(13-21(23)27)19(25(31)32)9-12-33-22/h1-8,13-14,19H,9-12H2,(H,31,32).
What are the key properties of 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[(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 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 87261003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).