bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone

C29H26Cl2N2O3 — CID 86596738

IUPACbis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone
SMILESCCc1ccc(C(=O)c2ccc(CC)cc2-c2ccc(Cl)nc2OC)c(-c2ccc(Cl)nc2OC)c1
InChIInChI=1S/C29H26Cl2N2O3/c1-5-17-7-9-19(23(15-17)21-11-13-25(30)32-28(21)35-3)27(34)20-10-8-18(6-2)16-24(20)22-12-14-26(31)33-29(22)36-4/h7-16H,5-6H2,1-4H3
InChIKeyYVNRMEWGNQXXJI-UHFFFAOYSA-N
MW521.44 g/mol
LogP7.49
Rot. Bonds8

About bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone

bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone (PubChem CID 86596738) has the molecular formula C29H26Cl2N2O3 and a molecular weight of 521.44 g/mol. Its IUPAC name is bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone.

Molecular Properties

Compound Namebis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone
PubChem CID86596738
Molecular FormulaC29H26Cl2N2O3
Molecular Weight521.44 g/mol
Exact Mass520.13
IUPAC Namebis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone
SMILESCCc1ccc(C(=O)c2ccc(CC)cc2-c2ccc(Cl)nc2OC)c(-c2ccc(Cl)nc2OC)c1
InChIInChI=1S/C29H26Cl2N2O3/c1-5-17-7-9-19(23(15-17)21-11-13-25(30)32-28(21)35-3)27(34)20-10-8-18(6-2)16-24(20)22-12-14-26(31)33-29(22)36-4/h7-16H,5-6H2,1-4H3
InChIKeyYVNRMEWGNQXXJI-UHFFFAOYSA-N
XLogP7.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone?
The IUPAC name of bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone (CID 86596738) is bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone.
What is the SMILES notation for bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone?
The canonical SMILES for bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone is CCc1ccc(C(=O)c2ccc(CC)cc2-c2ccc(Cl)nc2OC)c(-c2ccc(Cl)nc2OC)c1.
What is the InChIKey of bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone?
The InChIKey is YVNRMEWGNQXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O3/c1-5-17-7-9-19(23(15-17)21-11-13-25(30)32-28(21)35-3)27(34)20-10-8-18(6-2)16-24(20)22-12-14-26(31)33-29(22)36-4/h7-16H,5-6H2,1-4H3.
What are the key properties of bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone?
bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone has a molecular weight of 521.44 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-chloro-2-methoxy-3-pyridinyl)-4-ethylphenyl]methanone is sourced from PubChem (CID 86596738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).