[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate

C20H17ClO6 — CID 78222350

IUPAC[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
SMILESO=C(OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1)c1ccco1
InChIInChI=1S/C20H17ClO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-6,9,11-13,17H,7-8,10H2
InChIKeyKBWFBKFCDXHXMG-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.15
Rot. Bonds4

About [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate

[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate (PubChem CID 78222350) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
PubChem CID78222350
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
SMILESO=C(OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1)c1ccco1
InChIInChI=1S/C20H17ClO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-6,9,11-13,17H,7-8,10H2
InChIKeyKBWFBKFCDXHXMG-UHFFFAOYSA-N
XLogP4.15
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237966
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237821
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
CID 78237792
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-dimethylcarbamate
CID 78236608
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
CID 78213520
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
CID 78237885
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate
CID 78226091
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
CID 78237913
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78222389

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate (CID 78222350) is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate is O=C(OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1)c1ccco1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The InChIKey is KBWFBKFCDXHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-6,9,11-13,17H,7-8,10H2.
What are the key properties of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate has a molecular weight of 388.80 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 78222350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).