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

C28H27Cl2NO6 — CID 67080719

IUPACethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)N(CCOC)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C28H27Cl2NO6/c1-3-35-28(33)22-12-14-36-25-17-26(24(30)16-23(22)25)37-21-10-4-18(5-11-21)27(32)31(13-15-34-2)20-8-6-19(29)7-9-20/h4-11,16-17,22H,3,12-15H2,1-2H3
InChIKeyPSLLORMRNBUDND-UHFFFAOYSA-N
MW544.43 g/mol
LogP6.51
Rot. Bonds9

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

ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080719) has the molecular formula C28H27Cl2NO6 and a molecular weight of 544.43 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080719
Molecular FormulaC28H27Cl2NO6
Molecular Weight544.43 g/mol
Exact Mass543.12
IUPAC Nameethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)N(CCOC)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C28H27Cl2NO6/c1-3-35-28(33)22-12-14-36-25-17-26(24(30)16-23(22)25)37-21-10-4-18(5-11-21)27(32)31(13-15-34-2)20-8-6-19(29)7-9-20/h4-11,16-17,22H,3,12-15H2,1-2H3
InChIKeyPSLLORMRNBUDND-UHFFFAOYSA-N
XLogP6.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080719) is ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)N(CCOC)c4ccc(Cl)cc4)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is PSLLORMRNBUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO6/c1-3-35-28(33)22-12-14-36-25-17-26(24(30)16-23(22)25)37-21-10-4-18(5-11-21)27(32)31(13-15-34-2)20-8-6-19(29)7-9-20/h4-11,16-17,22H,3,12-15H2,1-2H3.
What are the key properties of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).