bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate

C14H14Cl3O6P — CID 9454

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IUPACbis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
InChIInChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
InChIKeyKULDXINYXFTXMO-UHFFFAOYSA-N
MW415.59 g/mol
LogP4.75
Rot. Bonds8

About bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate

bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate (PubChem CID 9454) has the molecular formula C14H14Cl3O6P and a molecular weight of 415.59 g/mol. Its IUPAC name is bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate.

Molecular Properties

Compound Namebis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
PubChem CID9454
Molecular FormulaC14H14Cl3O6P
Molecular Weight415.59 g/mol
Exact Mass413.96
IUPAC Namebis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
InChIInChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
InChIKeyKULDXINYXFTXMO-UHFFFAOYSA-N
XLogP4.75
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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7-Ethoxycoumarin
CID 35703
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
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7-Methoxy-4-methylcoumarin
CID 390807
Chlorferon
CID 5355079
5-Geranyloxy-7-methoxycoumarin
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Umbelliprenin
CID 1781413
4-Methylumbelliferyl phosphate
CID 65118

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate?
The IUPAC name of bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate (CID 9454) is bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate.
What is the SMILES notation for bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate?
The canonical SMILES for bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate is Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12.
What is the InChIKey of bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate?
The InChIKey is KULDXINYXFTXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3.
What are the key properties of bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate?
bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate has a molecular weight of 415.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate is sourced from PubChem (CID 9454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).