[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone

C25H24ClO7P — CID 123711505

IUPAC[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)P(=O)(C(=O)c1c(OC)ccc(CCl)c1OC)c1ccccc1
InChIInChI=1S/C25H24ClO7P/c1-30-18-11-8-12-19(31-2)21(18)24(27)34(29,17-9-6-5-7-10-17)25(28)22-20(32-3)14-13-16(15-26)23(22)33-4/h5-14H,15H2,1-4H3
InChIKeyXKVUKEKZJFURGE-UHFFFAOYSA-N
MW502.89 g/mol
LogP5.13
Rot. Bonds10

About [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone

[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 123711505) has the molecular formula C25H24ClO7P and a molecular weight of 502.89 g/mol. Its IUPAC name is [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone
PubChem CID123711505
Molecular FormulaC25H24ClO7P
Molecular Weight502.89 g/mol
Exact Mass502.09
IUPAC Name[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)P(=O)(C(=O)c1c(OC)ccc(CCl)c1OC)c1ccccc1
InChIInChI=1S/C25H24ClO7P/c1-30-18-11-8-12-19(31-2)21(18)24(27)34(29,17-9-6-5-7-10-17)25(28)22-20(32-3)14-13-16(15-26)23(22)33-4/h5-14H,15H2,1-4H3
InChIKeyXKVUKEKZJFURGE-UHFFFAOYSA-N
XLogP5.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2,6-dimethoxyphenyl)-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
CID 70016069
(2-chloro-6-methoxyphenyl)-[(2,6-dimethoxy-4-methylbenzoyl)-phenylphosphoryl]methanone
CID 70015697
(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
CID 70012736
(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
CID 70014948
[(2,6-dichlorophenyl)-(2,6-dimethoxybenzoyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 159912845
(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
CID 66769792
[(2,3-dimethoxyphenyl)-phenylphosphoryl]-phenylmethanone
CID 150140511
1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
CID 118843525
bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
CID 54513060
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935

Frequently Asked Questions

What is the IUPAC name of [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone (CID 123711505) is [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)P(=O)(C(=O)c1c(OC)ccc(CCl)c1OC)c1ccccc1.
What is the InChIKey of [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is XKVUKEKZJFURGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClO7P/c1-30-18-11-8-12-19(31-2)21(18)24(27)34(29,17-9-6-5-7-10-17)25(28)22-20(32-3)14-13-16(15-26)23(22)33-4/h5-14H,15H2,1-4H3.
What are the key properties of [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone?
[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 502.89 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 123711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).