1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol

About 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol

1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol (PubChem CID 145464888) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol.

Molecular Properties

Compound Name	1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol
PubChem CID	145464888
Molecular Formula	C34H41NO3
Molecular Weight	511.71 g/mol
Exact Mass	511.31
IUPAC Name	1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol
SMILES	C=C(C)O.C=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(/C(C)=C/C)cc3)cc2)c(OC)c1C(C)=O.CC
InChI	InChI=1S/C29H29NO2.C3H6O.C2H6/c1-7-10-26-25(9-3)27(20(5)31)29(32-6)28(30-26)24-17-15-23(16-18-24)22-13-11-21(12-14-22)19(4)8-2;1-3(2)4;1-2/h7-18H,3H2,1-2,4-6H3;4H,1H2,2H3;1-2H3/b10-7-,19-8+;;
InChIKey	APTDALUZGUYDGJ-UPLFWULCSA-N
XLogP	9.83
TPSA	59.42 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol?

The IUPAC name of 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol (CID 145464888) is 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol.

What is the SMILES notation for 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol?

The canonical SMILES for 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol is C=C(C)O.C=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(/C(C)=C/C)cc3)cc2)c(OC)c1C(C)=O.CC.

What is the InChIKey of 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol?

The InChIKey is APTDALUZGUYDGJ-UPLFWULCSA-N. The full InChI is InChI=1S/C29H29NO2.C3H6O.C2H6/c1-7-10-26-25(9-3)27(20(5)31)29(32-6)28(30-26)24-17-15-23(16-18-24)22-13-11-21(12-14-22)19(4)8-2;1-3(2)4;1-2/h7-18H,3H2,1-2,4-6H3;4H,1H2,2H3;1-2H3/b10-7-,19-8+;;.

What are the key properties of 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol?

1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol has a molecular weight of 511.71 g/mol, XLogP of 9.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol is sourced from PubChem (CID 145464888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).