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

C26H24ClNO6 — CID 44599759

IUPAC6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H24ClNO6/c1-32-22-5-3-2-4-16(22)10-12-28-25(29)17-6-8-18(9-7-17)34-24-15-23-20(14-21(24)27)19(26(30)31)11-13-33-23/h2-9,14-15,19H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyGBZRELMNMPOJKB-UHFFFAOYSA-N
MW481.93 g/mol
LogP5.06
Rot. Bonds8

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

6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599759) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599759
Molecular FormulaC26H24ClNO6
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Name6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H24ClNO6/c1-32-22-5-3-2-4-16(22)10-12-28-25(29)17-6-8-18(9-7-17)34-24-15-23-20(14-21(24)27)19(26(30)31)11-13-33-23/h2-9,14-15,19H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyGBZRELMNMPOJKB-UHFFFAOYSA-N
XLogP5.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599759) is 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is GBZRELMNMPOJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO6/c1-32-22-5-3-2-4-16(22)10-12-28-25(29)17-6-8-18(9-7-17)34-24-15-23-20(14-21(24)27)19(26(30)31)11-13-33-23/h2-9,14-15,19H,10-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 481.93 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).