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

C27H26ClNO5 — CID 44599263

IUPAC6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C27H26ClNO5/c28-23-16-22-21(27(31)32)13-15-33-24(22)17-25(23)34-20-11-9-19(10-12-20)26(30)29-14-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,16-17,21H,4-5,8,13-15H2,(H,29,30)(H,31,32)
InChIKeyLMGCMPOEZOYWCA-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.84
Rot. Bonds9

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

6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599263) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599263
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C27H26ClNO5/c28-23-16-22-21(27(31)32)13-15-33-24(22)17-25(23)34-20-11-9-19(10-12-20)26(30)29-14-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,16-17,21H,4-5,8,13-15H2,(H,29,30)(H,31,32)
InChIKeyLMGCMPOEZOYWCA-UHFFFAOYSA-N
XLogP5.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.84
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-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599263) is 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LMGCMPOEZOYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5/c28-23-16-22-21(27(31)32)13-15-33-24(22)17-25(23)34-20-11-9-19(10-12-20)26(30)29-14-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,16-17,21H,4-5,8,13-15H2,(H,29,30)(H,31,32).
What are the key properties of 6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-(4-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 479.96 g/mol, XLogP of 5.84, 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-phenylbutylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).