3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one

C18H21ClO4 — CID 58383126

IUPAC3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one
SMILESC=CCCC1OCC(C2Cc3ccc(C)c(Cl)c3OC2=O)CO1
InChIInChI=1S/C18H21ClO4/c1-3-4-5-15-21-9-13(10-22-15)14-8-12-7-6-11(2)16(19)17(12)23-18(14)20/h3,6-7,13-15H,1,4-5,8-10H2,2H3
InChIKeyZPMRDOPXRPGELV-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.68
Rot. Bonds4

About 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one

3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one (PubChem CID 58383126) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one
PubChem CID58383126
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Name3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one
SMILESC=CCCC1OCC(C2Cc3ccc(C)c(Cl)c3OC2=O)CO1
InChIInChI=1S/C18H21ClO4/c1-3-4-5-15-21-9-13(10-22-15)14-8-12-7-6-11(2)16(19)17(12)23-18(14)20/h3,6-7,13-15H,1,4-5,8-10H2,2H3
InChIKeyZPMRDOPXRPGELV-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one (CID 58383126) is 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one is C=CCCC1OCC(C2Cc3ccc(C)c(Cl)c3OC2=O)CO1.
What is the InChIKey of 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one?
The InChIKey is ZPMRDOPXRPGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-3-4-5-15-21-9-13(10-22-15)14-8-12-7-6-11(2)16(19)17(12)23-18(14)20/h3,6-7,13-15H,1,4-5,8-10H2,2H3.
What are the key properties of 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one?
3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one has a molecular weight of 336.82 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enyl-1,3-dioxan-5-yl)-8-chloro-7-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).