ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate

C27H27ClO6 — CID 18772278

IUPACethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C27H27ClO6/c1-2-30-27(29)25-13-10-19-9-11-21(18-26(19)34-25)31-15-6-16-32-24-14-12-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-9,11-12,14,17-18,25H,2,6,10,13,15-16H2,1H3
InChIKeyUXTLRIUBFADJEJ-UHFFFAOYSA-N
MW482.96 g/mol
LogP6.24
Rot. Bonds10

About ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate

ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 18772278) has the molecular formula C27H27ClO6 and a molecular weight of 482.96 g/mol. Its IUPAC name is ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID18772278
Molecular FormulaC27H27ClO6
Molecular Weight482.96 g/mol
Exact Mass482.15
IUPAC Nameethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C27H27ClO6/c1-2-30-27(29)25-13-10-19-9-11-21(18-26(19)34-25)31-15-6-16-32-24-14-12-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-9,11-12,14,17-18,25H,2,6,10,13,15-16H2,1H3
InChIKeyUXTLRIUBFADJEJ-UHFFFAOYSA-N
XLogP6.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate (CID 18772278) is ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate is CCOC(=O)C1CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1.
What is the InChIKey of ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is UXTLRIUBFADJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClO6/c1-2-30-27(29)25-13-10-19-9-11-21(18-26(19)34-25)31-15-6-16-32-24-14-12-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-9,11-12,14,17-18,25H,2,6,10,13,15-16H2,1H3.
What are the key properties of ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 482.96 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 18772278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).