(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene

C30H27Cl5O5 — CID 158526476

IUPAC(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene
SMILESCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1OC.COc1ccccc1OC.Clc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13ClO3.C8H10O2.C7H4Cl4/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-5(2-4-6)7(9,10)11/h3-9H,1-2H3;3-6H,1-2H3;1-4H
InChIKeyHMVQLIRNPYRDBI-UHFFFAOYSA-N
MW644.81 g/mol
LogP9.46
Rot. Bonds6

About (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene

(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene (PubChem CID 158526476) has the molecular formula C30H27Cl5O5 and a molecular weight of 644.81 g/mol. Its IUPAC name is (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene.

Molecular Properties

Compound Name(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene
PubChem CID158526476
Molecular FormulaC30H27Cl5O5
Molecular Weight644.81 g/mol
Exact Mass642.03
IUPAC Name(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene
SMILESCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1OC.COc1ccccc1OC.Clc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13ClO3.C8H10O2.C7H4Cl4/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-5(2-4-6)7(9,10)11/h3-9H,1-2H3;3-6H,1-2H3;1-4H
InChIKeyHMVQLIRNPYRDBI-UHFFFAOYSA-N
XLogP9.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3,4-dimethoxybenzamide
CID 110291508
(2-bromo-4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107987119
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene?
The IUPAC name of (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene (CID 158526476) is (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene.
What is the SMILES notation for (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene?
The canonical SMILES for (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene is COc1ccc(C(=O)c2ccc(Cl)cc2)cc1OC.COc1ccccc1OC.Clc1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene?
The InChIKey is HMVQLIRNPYRDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3.C8H10O2.C7H4Cl4/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-5(2-4-6)7(9,10)11/h3-9H,1-2H3;3-6H,1-2H3;1-4H.
What are the key properties of (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene?
(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene has a molecular weight of 644.81 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene is sourced from PubChem (CID 158526476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).