3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C39H43N3O5 — CID 173483775

About 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 173483775) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 173483775
• Molecular Formula: C39H43N3O5
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.32
• IUPAC Name: 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COCC=Cc1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCc5ccc(OC)cc5)cn4)c(C)c3)CC2)cc1
• InChI: InChI=1S/C39H43N3O5/c1-29-24-34(13-18-38(43)42-21-19-41(20-22-42)27-32-9-7-31(8-10-32)6-5-23-44-3)25-30(2)39(29)47-37-17-16-36(26-40-37)46-28-33-11-14-35(45-4)15-12-33/h5-18,24-26H,19-23,27-28H2,1-4H3
• InChIKey: WZVQWDOGRCWIMB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 173483775) is 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COCC=Cc1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCc5ccc(OC)cc5)cn4)c(C)c3)CC2)cc1.

What is the InChIKey of 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WZVQWDOGRCWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-29-24-34(13-18-38(43)42-21-19-41(20-22-42)27-32-9-7-31(8-10-32)6-5-23-44-3)25-30(2)39(29)47-37-17-16-36(26-40-37)46-28-33-11-14-35(45-4)15-12-33/h5-18,24-26H,19-23,27-28H2,1-4H3.

What are the key properties of 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 633.79 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-(3-methoxyprop-1-enyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 173483775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).