2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline

C45H32ClNO — CID 155067674

IUPAC2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline
SMILESNc1c(OCc2cccc(Cl)c2)cc(-c2ccc(-c3cccc4ccccc34)cc2)cc1-c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C45H32ClNO/c46-38-13-5-8-30(26-38)29-48-44-28-37(31-18-20-34(21-19-31)41-16-6-11-32-9-1-3-14-39(32)41)27-43(45(44)47)36-24-22-35(23-25-36)42-17-7-12-33-10-2-4-15-40(33)42/h1-28H,29,47H2
InChIKeyHGKDEJXMKIXBMK-UHFFFAOYSA-N
MW638.21 g/mol
LogP12.48
Rot. Bonds7

About 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline

2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline (PubChem CID 155067674) has the molecular formula C45H32ClNO and a molecular weight of 638.21 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline
PubChem CID155067674
Molecular FormulaC45H32ClNO
Molecular Weight638.21 g/mol
Exact Mass637.22
IUPAC Name2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline
SMILESNc1c(OCc2cccc(Cl)c2)cc(-c2ccc(-c3cccc4ccccc34)cc2)cc1-c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C45H32ClNO/c46-38-13-5-8-30(26-38)29-48-44-28-37(31-18-20-34(21-19-31)41-16-6-11-32-9-1-3-14-39(32)41)27-43(45(44)47)36-24-22-35(23-25-36)42-17-7-12-33-10-2-4-15-40(33)42/h1-28H,29,47H2
InChIKeyHGKDEJXMKIXBMK-UHFFFAOYSA-N
XLogP12.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline (CID 155067674) is 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline is Nc1c(OCc2cccc(Cl)c2)cc(-c2ccc(-c3cccc4ccccc34)cc2)cc1-c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is HGKDEJXMKIXBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32ClNO/c46-38-13-5-8-30(26-38)29-48-44-28-37(31-18-20-34(21-19-31)41-16-6-11-32-9-1-3-14-39(32)41)27-43(45(44)47)36-24-22-35(23-25-36)42-17-7-12-33-10-2-4-15-40(33)42/h1-28H,29,47H2.
What are the key properties of 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline?
2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 638.21 g/mol, XLogP of 12.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy]-4,6-bis(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 155067674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).