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

C28H25Cl2NO5 — CID 67080146

IUPAC6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2cc3c(cc2C2CC2)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25Cl2NO5/c29-19-6-3-17(24(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-22(26)16-1-2-16)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34)
InChIKeySQJROQCDJSLALC-UHFFFAOYSA-N
MW526.42 g/mol
LogP6.59
Rot. Bonds8

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

6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080146) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67080146
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Name6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2cc3c(cc2C2CC2)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25Cl2NO5/c29-19-6-3-17(24(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-22(26)16-1-2-16)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34)
InChIKeySQJROQCDJSLALC-UHFFFAOYSA-N
XLogP6.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080146) is 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Oc2cc3c(cc2C2CC2)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is SQJROQCDJSLALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c29-19-6-3-17(24(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-23(14-22(26)16-1-2-16)21(28(33)34)10-12-35-25/h3-8,13-16,21H,1-2,9-12H2,(H,31,32)(H,33,34).
What are the key properties of 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 526.42 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).