5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H21Cl2NO5 — CID 123421774

IUPAC5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3)cc(Cl)c21
InChIInChI=1S/C25H21Cl2NO5/c26-21-14-19(15-22-23(21)20(25(30)31)11-13-32-22)33-18-8-6-17(7-9-18)24(29)28(27)12-10-16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,30,31)
InChIKeyLIGCVKCVKRDLIQ-UHFFFAOYSA-N
MW486.35 g/mol
LogP5.92
Rot. Bonds7

About 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 123421774) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID123421774
Molecular FormulaC25H21Cl2NO5
Molecular Weight486.35 g/mol
Exact Mass485.08
IUPAC Name5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3)cc(Cl)c21
InChIInChI=1S/C25H21Cl2NO5/c26-21-14-19(15-22-23(21)20(25(30)31)11-13-32-22)33-18-8-6-17(7-9-18)24(29)28(27)12-10-16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,30,31)
InChIKeyLIGCVKCVKRDLIQ-UHFFFAOYSA-N
XLogP5.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 123421774) is 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3)cc(Cl)c21.
What is the InChIKey of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LIGCVKCVKRDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c26-21-14-19(15-22-23(21)20(25(30)31)11-13-32-22)33-18-8-6-17(7-9-18)24(29)28(27)12-10-16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,30,31).
What are the key properties of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 486.35 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 123421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).