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

C27H25Cl2NO6 — CID 67080726

IUPACethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H25Cl2NO6/c1-2-34-27(33)20-11-12-35-24-14-25(22(29)13-21(20)24)36-19-9-5-17(6-10-19)26(32)30-15-23(31)16-3-7-18(28)8-4-16/h3-10,13-14,20,23,31H,2,11-12,15H2,1H3,(H,30,32)
InChIKeyPDKFZBGAPIANCR-UHFFFAOYSA-N
MW530.40 g/mol
LogP5.68
Rot. Bonds8

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

ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080726) has the molecular formula C27H25Cl2NO6 and a molecular weight of 530.40 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080726
Molecular FormulaC27H25Cl2NO6
Molecular Weight530.40 g/mol
Exact Mass529.11
IUPAC Nameethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H25Cl2NO6/c1-2-34-27(33)20-11-12-35-24-14-25(22(29)13-21(20)24)36-19-9-5-17(6-10-19)26(32)30-15-23(31)16-3-7-18(28)8-4-16/h3-10,13-14,20,23,31H,2,11-12,15H2,1H3,(H,30,32)
InChIKeyPDKFZBGAPIANCR-UHFFFAOYSA-N
XLogP5.68
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.40
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 121353967
ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080421
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)-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-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080842
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-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080870
ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
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-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
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 ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080726) is ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is PDKFZBGAPIANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO6/c1-2-34-27(33)20-11-12-35-24-14-25(22(29)13-21(20)24)36-19-9-5-17(6-10-19)26(32)30-15-23(31)16-3-7-18(28)8-4-16/h3-10,13-14,20,23,31H,2,11-12,15H2,1H3,(H,30,32).
What are the key properties of ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 530.40 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 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)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).