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

C27H25Cl2NO5S — CID 67080421

IUPACethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCSc4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H25Cl2NO5S/c1-2-33-27(32)21-11-13-34-24-16-25(23(29)15-22(21)24)35-19-7-3-17(4-8-19)26(31)30-12-14-36-20-9-5-18(28)6-10-20/h3-10,15-16,21H,2,11-14H2,1H3,(H,30,31)
InChIKeyPQCPDXDYZOTTIZ-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.74
Rot. Bonds9

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

ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080421) has the molecular formula C27H25Cl2NO5S and a molecular weight of 546.47 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080421
Molecular FormulaC27H25Cl2NO5S
Molecular Weight546.47 g/mol
Exact Mass545.08
IUPAC Nameethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCSc4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H25Cl2NO5S/c1-2-33-27(32)21-11-13-34-24-16-25(23(29)15-22(21)24)35-19-7-3-17(4-8-19)26(31)30-12-14-36-20-9-5-18(28)6-10-20/h3-10,15-16,21H,2,11-14H2,1H3,(H,30,31)
InChIKeyPQCPDXDYZOTTIZ-UHFFFAOYSA-N
XLogP6.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

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Related Compounds

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-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
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-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080501
ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287330
ethyl 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080842
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-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080870
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 121353967
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080421) is ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCSc4ccc(Cl)cc4)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is PQCPDXDYZOTTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO5S/c1-2-33-27(32)21-11-13-34-24-16-25(23(29)15-22(21)24)35-19-7-3-17(4-8-19)26(31)30-12-14-36-20-9-5-18(28)6-10-20/h3-10,15-16,21H,2,11-14H2,1H3,(H,30,31).
What are the key properties of ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 6.74, 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-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).