7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide

C25H19BrCl2N2O5 — CID 163641488

IUPAC7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=NC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Br)cc3)c(Cl)cc21
InChIInChI=1S/C25H19BrCl2N2O5/c26-20-11-16(27)4-1-14(20)7-9-29-24(31)15-2-5-17(6-3-15)35-23-13-22-19(12-21(23)28)18(8-10-34-22)25(32)30-33/h1-6,11-13,18H,7-10H2,(H,29,31)
InChIKeyIEQBOXUVTJDKOQ-UHFFFAOYSA-N
MW578.25 g/mol
LogP6.68
Rot. Bonds7

About 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide

7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 163641488) has the molecular formula C25H19BrCl2N2O5 and a molecular weight of 578.25 g/mol. Its IUPAC name is 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID163641488
Molecular FormulaC25H19BrCl2N2O5
Molecular Weight578.25 g/mol
Exact Mass575.99
IUPAC Name7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=NC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Br)cc3)c(Cl)cc21
InChIInChI=1S/C25H19BrCl2N2O5/c26-20-11-16(27)4-1-14(20)7-9-29-24(31)15-2-5-17(6-3-15)35-23-13-22-19(12-21(23)28)18(8-10-34-22)25(32)30-33/h1-6,11-13,18H,7-10H2,(H,29,31)
InChIKeyIEQBOXUVTJDKOQ-UHFFFAOYSA-N
XLogP6.68
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.25
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
CID 89121448
CID 89121448
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
[6-chloro-7-[4-[2-[4-chloro-2-(2-methoxyethoxy)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339935
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide (CID 163641488) is 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide is O=NC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Br)cc3)c(Cl)cc21.
What is the InChIKey of 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is IEQBOXUVTJDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O5/c26-20-11-16(27)4-1-14(20)7-9-29-24(31)15-2-5-17(6-3-15)35-23-13-22-19(12-21(23)28)18(8-10-34-22)25(32)30-33/h1-6,11-13,18H,7-10H2,(H,29,31).
What are the key properties of 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide?
7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 578.25 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 163641488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).