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

C27H25Cl2NO5 — CID 44599265

IUPAC6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCCc1cccc(Cl)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C27H25Cl2NO5/c28-19-6-3-5-17(14-19)4-1-2-12-30-26(31)18-7-9-20(10-8-18)35-25-16-24-22(15-23(25)29)21(27(32)33)11-13-34-24/h3,5-10,14-16,21H,1-2,4,11-13H2,(H,30,31)(H,32,33)
InChIKeyCLEJCIHZIRLCDW-UHFFFAOYSA-N
MW514.41 g/mol
LogP6.49
Rot. Bonds9

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

6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599265) has the molecular formula C27H25Cl2NO5 and a molecular weight of 514.41 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599265
Molecular FormulaC27H25Cl2NO5
Molecular Weight514.41 g/mol
Exact Mass513.11
IUPAC Name6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCCc1cccc(Cl)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C27H25Cl2NO5/c28-19-6-3-5-17(14-19)4-1-2-12-30-26(31)18-7-9-20(10-8-18)35-25-16-24-22(15-23(25)29)21(27(32)33)11-13-34-24/h3,5-10,14-16,21H,1-2,4,11-13H2,(H,30,31)(H,32,33)
InChIKeyCLEJCIHZIRLCDW-UHFFFAOYSA-N
XLogP6.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599265) is 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCCCc1cccc(Cl)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is CLEJCIHZIRLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO5/c28-19-6-3-5-17(14-19)4-1-2-12-30-26(31)18-7-9-20(10-8-18)35-25-16-24-22(15-23(25)29)21(27(32)33)11-13-34-24/h3,5-10,14-16,21H,1-2,4,11-13H2,(H,30,31)(H,32,33).
What are the key properties of 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 514.41 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-(3-chlorophenyl)butylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).