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

C28H27Cl2NO5 — CID 67080501

IUPACethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCCN(C(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)OCC)CCO3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO5/c1-3-14-31(20-9-7-19(29)8-10-20)27(32)18-5-11-21(12-6-18)36-26-17-25-23(16-24(26)30)22(13-15-35-25)28(33)34-4-2/h5-12,16-17,22H,3-4,13-15H2,1-2H3
InChIKeyIPKTUOFCCYDTBE-UHFFFAOYSA-N
MW528.43 g/mol
LogP7.27
Rot. Bonds8

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

ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080501) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080501
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Nameethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCCN(C(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)OCC)CCO3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO5/c1-3-14-31(20-9-7-19(29)8-10-20)27(32)18-5-11-21(12-6-18)36-26-17-25-23(16-24(26)30)22(13-15-35-25)28(33)34-4-2/h5-12,16-17,22H,3-4,13-15H2,1-2H3
InChIKeyIPKTUOFCCYDTBE-UHFFFAOYSA-N
XLogP7.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 6-chloro-7-[4-[(4-chlorophenyl)-(2-methoxyethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080719
6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87261003
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
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
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-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
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-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080870
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
CID 53393319
6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
6-chloro-7-[4-[4-(4-chloro-2-ethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244534

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080501) is ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCCN(C(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)OCC)CCO3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is IPKTUOFCCYDTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c1-3-14-31(20-9-7-19(29)8-10-20)27(32)18-5-11-21(12-6-18)36-26-17-25-23(16-24(26)30)22(13-15-35-25)28(33)34-4-2/h5-12,16-17,22H,3-4,13-15H2,1-2H3.
What are the key properties of ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 528.43 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[4-[(4-chlorophenyl)-propylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).