1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene

C22H21ClO3 — CID 630505

IUPAC1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21ClO3/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3
InChIKeyOBFCMKPFILBCSQ-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.24
Rot. Bonds6

About 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene

1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene (PubChem CID 630505) has the molecular formula C22H21ClO3 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene
PubChem CID630505
Molecular FormulaC22H21ClO3
Molecular Weight368.86 g/mol
Exact Mass368.12
IUPAC Name1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21ClO3/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3
InChIKeyOBFCMKPFILBCSQ-UHFFFAOYSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene?
The IUPAC name of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene (CID 630505) is 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene?
The canonical SMILES for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene is COc1ccc(C(Cl)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene?
The InChIKey is OBFCMKPFILBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3.
What are the key properties of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene?
1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene has a molecular weight of 368.86 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 630505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).