6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H21ClFNO5 — CID 44599107

IUPAC6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccc(F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H21ClFNO5/c26-21-13-20-19(25(30)31)9-11-32-22(20)14-23(21)33-18-6-4-16(5-7-18)24(29)28-10-8-15-2-1-3-17(27)12-15/h1-7,12-14,19H,8-11H2,(H,28,29)(H,30,31)
InChIKeyKBALTXHWQSBCOG-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.19
Rot. Bonds7

About 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599107) has the molecular formula C25H21ClFNO5 and a molecular weight of 469.90 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599107
Molecular FormulaC25H21ClFNO5
Molecular Weight469.90 g/mol
Exact Mass469.11
IUPAC Name6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccc(F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H21ClFNO5/c26-21-13-20-19(25(30)31)9-11-32-22(20)14-23(21)33-18-6-4-16(5-7-18)24(29)28-10-8-15-2-1-3-17(27)12-15/h1-7,12-14,19H,8-11H2,(H,28,29)(H,30,31)
InChIKeyKBALTXHWQSBCOG-UHFFFAOYSA-N
XLogP5.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.19
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-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599107) is 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1cccc(F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is KBALTXHWQSBCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO5/c26-21-13-20-19(25(30)31)9-11-32-22(20)14-23(21)33-18-6-4-16(5-7-18)24(29)28-10-8-15-2-1-3-17(27)12-15/h1-7,12-14,19H,8-11H2,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 469.90 g/mol, XLogP of 5.19, 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-(3-fluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).