ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate

C25H31ClO5 — CID 22737352

IUPACethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCCCOc3ccc(C(C)(C)C)cc3Cl)cc2O1
InChIInChI=1S/C25H31ClO5/c1-5-28-24(27)22-11-8-17-7-10-19(16-23(17)31-22)29-13-6-14-30-21-12-9-18(15-20(21)26)25(2,3)4/h7,9-10,12,15-16,22H,5-6,8,11,13-14H2,1-4H3
InChIKeyAFRIGOLWXIFJHX-UHFFFAOYSA-N
MW446.97 g/mol
LogP5.74
Rot. Bonds8

About ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate

ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 22737352) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID22737352
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Nameethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCCCOc3ccc(C(C)(C)C)cc3Cl)cc2O1
InChIInChI=1S/C25H31ClO5/c1-5-28-24(27)22-11-8-17-7-10-19(16-23(17)31-22)29-13-6-14-30-21-12-9-18(15-20(21)26)25(2,3)4/h7,9-10,12,15-16,22H,5-6,8,11,13-14H2,1-4H3
InChIKeyAFRIGOLWXIFJHX-UHFFFAOYSA-N
XLogP5.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate (CID 22737352) is ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate is CCOC(=O)C1CCc2ccc(OCCCOc3ccc(C(C)(C)C)cc3Cl)cc2O1.
What is the InChIKey of ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is AFRIGOLWXIFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-5-28-24(27)22-11-8-17-7-10-19(16-23(17)31-22)29-13-6-14-30-21-12-9-18(15-20(21)26)25(2,3)4/h7,9-10,12,15-16,22H,5-6,8,11,13-14H2,1-4H3.
What are the key properties of ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 446.97 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 22737352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).