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

C26H23Cl2NO5 — CID 44599757

IUPAC6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCC(CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl2NO5/c1-15(16-2-6-18(27)7-3-16)14-29-25(30)17-4-8-19(9-5-17)34-24-13-23-21(12-22(24)28)20(26(31)32)10-11-33-23/h2-9,12-13,15,20H,10-11,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyZMENGICLRNXTHM-UHFFFAOYSA-N
MW500.38 g/mol
LogP6.27
Rot. Bonds7

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

6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599757) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599757
Molecular FormulaC26H23Cl2NO5
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCC(CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl2NO5/c1-15(16-2-6-18(27)7-3-16)14-29-25(30)17-4-8-19(9-5-17)34-24-13-23-21(12-22(24)28)20(26(31)32)10-11-33-23/h2-9,12-13,15,20H,10-11,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyZMENGICLRNXTHM-UHFFFAOYSA-N
XLogP6.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.27
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)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599757) is 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is CC(CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is ZMENGICLRNXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-15(16-2-6-18(27)7-3-16)14-29-25(30)17-4-8-19(9-5-17)34-24-13-23-21(12-22(24)28)20(26(31)32)10-11-33-23/h2-9,12-13,15,20H,10-11,14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(4-chlorophenyl)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 500.38 g/mol, XLogP of 6.27, 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)propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).