4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

C30H26ClN3O — CID 72543962

IUPAC4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C30H26ClN3O/c1-35-30-16-24(22-8-4-2-5-9-22)12-13-25(30)20-34-21-32-18-27(34)19-33-26-14-15-29(31)28(17-26)23-10-6-3-7-11-23/h2-18,21,33H,19-20H2,1H3
InChIKeyBQQXUAYLTJWZEO-UHFFFAOYSA-N
MW480.01 g/mol
LogP7.54
Rot. Bonds8

About 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72543962) has the molecular formula C30H26ClN3O and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72543962
Molecular FormulaC30H26ClN3O
Molecular Weight480.01 g/mol
Exact Mass479.18
IUPAC Name4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C30H26ClN3O/c1-35-30-16-24(22-8-4-2-5-9-22)12-13-25(30)20-34-21-32-18-27(34)19-33-26-14-15-29(31)28(17-26)23-10-6-3-7-11-23/h2-18,21,33H,19-20H2,1H3
InChIKeyBQQXUAYLTJWZEO-UHFFFAOYSA-N
XLogP7.54
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72543962) is 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is COc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1.
What is the InChIKey of 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is BQQXUAYLTJWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O/c1-35-30-16-24(22-8-4-2-5-9-22)12-13-25(30)20-34-21-32-18-27(34)19-33-26-14-15-29(31)28(17-26)23-10-6-3-7-11-23/h2-18,21,33H,19-20H2,1H3.
What are the key properties of 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 480.01 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72543962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).