3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C18H19ClO4 — CID 78237821

IUPAC3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESC=CCOC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1
InChIInChI=1S/C18H19ClO4/c1-2-9-21-12-7-8-13-16(10-12)22-11-17(18(13)20)23-15-6-4-3-5-14(15)19/h2-6,11-13,16H,1,7-10H2
InChIKeyQZYVYKGIXKWNRL-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.90
Rot. Bonds5

About 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237821) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237821
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESC=CCOC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1
InChIInChI=1S/C18H19ClO4/c1-2-9-21-12-7-8-13-16(10-12)22-11-17(18(13)20)23-15-6-4-3-5-14(15)19/h2-6,11-13,16H,1,7-10H2
InChIKeyQZYVYKGIXKWNRL-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237821) is 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is C=CCOC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1.
What is the InChIKey of 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is QZYVYKGIXKWNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-2-9-21-12-7-8-13-16(10-12)22-11-17(18(13)20)23-15-6-4-3-5-14(15)19/h2-6,11-13,16H,1,7-10H2.
What are the key properties of 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 334.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).