3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one

C14H16ClO5P — CID 11688527

IUPAC3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OP(C)(=O)OC(C)C)ccc12
InChIInChI=1S/C14H16ClO5P/c1-8(2)19-21(4,17)20-10-5-6-11-9(3)13(15)14(16)18-12(11)7-10/h5-8H,1-4H3
InChIKeyYZGZZWMODWINHA-UHFFFAOYSA-N
MW330.70 g/mol
LogP4.38
Rot. Bonds4

About 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one

3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one (PubChem CID 11688527) has the molecular formula C14H16ClO5P and a molecular weight of 330.70 g/mol. Its IUPAC name is 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one.

Molecular Properties

Compound Name3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
PubChem CID11688527
Molecular FormulaC14H16ClO5P
Molecular Weight330.70 g/mol
Exact Mass330.04
IUPAC Name3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OP(C)(=O)OC(C)C)ccc12
InChIInChI=1S/C14H16ClO5P/c1-8(2)19-21(4,17)20-10-5-6-11-9(3)13(15)14(16)18-12(11)7-10/h5-8H,1-4H3
InChIKeyYZGZZWMODWINHA-UHFFFAOYSA-N
XLogP4.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one?
The IUPAC name of 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one (CID 11688527) is 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one.
What is the SMILES notation for 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one?
The canonical SMILES for 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one is Cc1c(Cl)c(=O)oc2cc(OP(C)(=O)OC(C)C)ccc12.
What is the InChIKey of 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one?
The InChIKey is YZGZZWMODWINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClO5P/c1-8(2)19-21(4,17)20-10-5-6-11-9(3)13(15)14(16)18-12(11)7-10/h5-8H,1-4H3.
What are the key properties of 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one?
3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one has a molecular weight of 330.70 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one is sourced from PubChem (CID 11688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).