ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate

C24H20BrClN2O5 — CID 67287330

IUPACethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Br)cn4)cc3)c(Cl)cc21
InChIInChI=1S/C24H20BrClN2O5/c1-2-31-24(30)17-9-10-32-20-12-21(19(26)11-18(17)20)33-16-6-3-14(4-7-16)23(29)28-22-8-5-15(25)13-27-22/h3-8,11-13,17H,2,9-10H2,1H3,(H,27,28,29)
InChIKeyMZJLUKUEFMVQTN-UHFFFAOYSA-N
MW531.79 g/mol
LogP5.97
Rot. Bonds6

About ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67287330) has the molecular formula C24H20BrClN2O5 and a molecular weight of 531.79 g/mol. Its IUPAC name is ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67287330
Molecular FormulaC24H20BrClN2O5
Molecular Weight531.79 g/mol
Exact Mass530.02
IUPAC Nameethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Br)cn4)cc3)c(Cl)cc21
InChIInChI=1S/C24H20BrClN2O5/c1-2-31-24(30)17-9-10-32-20-12-21(19(26)11-18(17)20)33-16-6-3-14(4-7-16)23(29)28-22-8-5-15(25)13-27-22/h3-8,11-13,17H,2,9-10H2,1H3,(H,27,28,29)
InChIKeyMZJLUKUEFMVQTN-UHFFFAOYSA-N
XLogP5.97
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080726
ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080421
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346
ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080842
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080501
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080719
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080870
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733
[6-chloro-7-[4-[[5-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate (CID 67287330) is ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Br)cn4)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is MZJLUKUEFMVQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O5/c1-2-31-24(30)17-9-10-32-20-12-21(19(26)11-18(17)20)33-16-6-3-14(4-7-16)23(29)28-22-8-5-15(25)13-27-22/h3-8,11-13,17H,2,9-10H2,1H3,(H,27,28,29).
What are the key properties of ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 531.79 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67287330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).