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

C16H18Cl3O6P — CID 20540

IUPAC(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12
InChIInChI=1S/C16H18Cl3O6P/c1-11-13-5-4-12(10-14(13)24-16(20)15(11)19)25-26(21,22-8-2-6-17)23-9-3-7-18/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDLPJKVIZJBVNNT-UHFFFAOYSA-N
MW443.65 g/mol
LogP5.53
Rot. Bonds10

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

(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate (PubChem CID 20540) has the molecular formula C16H18Cl3O6P and a molecular weight of 443.65 g/mol. Its IUPAC name is (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate.

Molecular Properties

Compound Name(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
PubChem CID20540
Molecular FormulaC16H18Cl3O6P
Molecular Weight443.65 g/mol
Exact Mass441.99
IUPAC Name(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12
InChIInChI=1S/C16H18Cl3O6P/c1-11-13-5-4-12(10-14(13)24-16(20)15(11)19)25-26(21,22-8-2-6-17)23-9-3-7-18/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDLPJKVIZJBVNNT-UHFFFAOYSA-N
XLogP5.53
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
CID 11695905
3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
CID 11688527
bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one
CID 57350031
lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
CID 58283650
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
CID 23936745
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-N-cyclopentyl-3-hydroxypropanamide
CID 4085923
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 71462599

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate?
The IUPAC name of (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate (CID 20540) is (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate.
What is the SMILES notation for (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate?
The canonical SMILES for (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate is Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12.
What is the InChIKey of (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate?
The InChIKey is DLPJKVIZJBVNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3O6P/c1-11-13-5-4-12(10-14(13)24-16(20)15(11)19)25-26(21,22-8-2-6-17)23-9-3-7-18/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate?
(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate has a molecular weight of 443.65 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate is sourced from PubChem (CID 20540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).