1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone

C27H30ClNO3 — CID 25254528

IUPAC1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCCc1ccccc1
InChIInChI=1S/C27H30ClNO3/c1-19-24(20(2)30)26(32-18-16-22-14-9-10-17-29-22)23(27(31-3)25(19)28)15-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,14,17H,7-8,13,15-16,18H2,1-3H3
InChIKeyXRLDXFLSAONSJB-UHFFFAOYSA-N
MW451.99 g/mol
LogP6.44
Rot. Bonds11

About 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone

1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone (PubChem CID 25254528) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
PubChem CID25254528
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCCc1ccccc1
InChIInChI=1S/C27H30ClNO3/c1-19-24(20(2)30)26(32-18-16-22-14-9-10-17-29-22)23(27(31-3)25(19)28)15-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,14,17H,7-8,13,15-16,18H2,1-3H3
InChIKeyXRLDXFLSAONSJB-UHFFFAOYSA-N
XLogP6.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone (CID 25254528) is 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCCc1ccccc1.
What is the InChIKey of 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The InChIKey is XRLDXFLSAONSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-19-24(20(2)30)26(32-18-16-22-14-9-10-17-29-22)23(27(31-3)25(19)28)15-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,14,17H,7-8,13,15-16,18H2,1-3H3.
What are the key properties of 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone has a molecular weight of 451.99 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-methoxy-2-methyl-5-(4-phenylbutyl)-6-(2-pyridin-2-ylethoxy)phenyl]ethanone is sourced from PubChem (CID 25254528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).