ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C28H27Cl2NO6 — CID 67080996

IUPACethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4OC)cc3)c(Cl)cc21
InChIInChI=1S/C28H27Cl2NO6/c1-3-35-28(33)21-11-13-36-25-16-26(23(30)15-22(21)25)37-20-8-5-18(6-9-20)27(32)31-12-10-17-4-7-19(29)14-24(17)34-2/h4-9,14-16,21H,3,10-13H2,1-2H3,(H,31,32)
InChIKeyPHDGNAYSOCVNLJ-UHFFFAOYSA-N
MW544.43 g/mol
LogP6.20
Rot. Bonds9

About ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080996) has the molecular formula C28H27Cl2NO6 and a molecular weight of 544.43 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080996
Molecular FormulaC28H27Cl2NO6
Molecular Weight544.43 g/mol
Exact Mass543.12
IUPAC Nameethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4OC)cc3)c(Cl)cc21
InChIInChI=1S/C28H27Cl2NO6/c1-3-35-28(33)21-11-13-36-25-16-26(23(30)15-22(21)25)37-20-8-5-18(6-9-20)27(32)31-12-10-17-4-7-19(29)14-24(17)34-2/h4-9,14-16,21H,3,10-13H2,1-2H3,(H,31,32)
InChIKeyPHDGNAYSOCVNLJ-UHFFFAOYSA-N
XLogP6.20
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080421
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
sodium 6-chloro-7-[4-[2-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080726
(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
4-[[6-chloro-4-[(Z)-1-hydroxybut-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 70943131
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
7-[4-[2-(2-bromo-4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-chloro-N-oxo-3,4-dihydro-2H-chromene-4-carboxamide
CID 163641488
[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-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080996) is ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4OC)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is PHDGNAYSOCVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO6/c1-3-35-28(33)21-11-13-36-25-16-26(23(30)15-22(21)25)37-20-8-5-18(6-9-20)27(32)31-12-10-17-4-7-19(29)14-24(17)34-2/h4-9,14-16,21H,3,10-13H2,1-2H3,(H,31,32).
What are the key properties of ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).