1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone

C30H24Cl4O4 — CID 58679036

IUPAC1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone
SMILESCOc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24Cl4O4/c1-18(35)25-24(26(31)28(33)29(34)27(25)32)17-38-30(19-7-5-4-6-8-19,20-9-13-22(36-2)14-10-20)21-11-15-23(37-3)16-12-21/h4-16H,17H2,1-3H3
InChIKeyOEJUPMSDAPHFBF-UHFFFAOYSA-N
MW590.33 g/mol
LogP9.03
Rot. Bonds9

About 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone

1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone (PubChem CID 58679036) has the molecular formula C30H24Cl4O4 and a molecular weight of 590.33 g/mol. Its IUPAC name is 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone
PubChem CID58679036
Molecular FormulaC30H24Cl4O4
Molecular Weight590.33 g/mol
Exact Mass588.04
IUPAC Name1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone
SMILESCOc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24Cl4O4/c1-18(35)25-24(26(31)28(33)29(34)27(25)32)17-38-30(19-7-5-4-6-8-19,20-9-13-22(36-2)14-10-20)21-11-15-23(37-3)16-12-21/h4-16H,17H2,1-3H3
InChIKeyOEJUPMSDAPHFBF-UHFFFAOYSA-N
XLogP9.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.33
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone?
The IUPAC name of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone (CID 58679036) is 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone.
What is the SMILES notation for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone?
The canonical SMILES for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone is COc1ccc(C(OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone?
The InChIKey is OEJUPMSDAPHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl4O4/c1-18(35)25-24(26(31)28(33)29(34)27(25)32)17-38-30(19-7-5-4-6-8-19,20-9-13-22(36-2)14-10-20)21-11-15-23(37-3)16-12-21/h4-16H,17H2,1-3H3.
What are the key properties of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone?
1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone has a molecular weight of 590.33 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorophenyl]ethanone is sourced from PubChem (CID 58679036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).