(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

C27H23NO4S — CID 22025578

IUPAC(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccncc2)c(OC)c1
InChIInChI=1S/C27H23NO4S/c1-30-24-9-7-22(27-4-3-15-33-27)16-21(24)5-8-23(29)20-6-10-25(26(17-20)31-2)32-18-19-11-13-28-14-12-19/h3-17H,18H2,1-2H3/b8-5+
InChIKeyADBNFWVOWQTZLD-VMPITWQZSA-N
MW457.55 g/mol
LogP6.30
Rot. Bonds9

About (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 22025578) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID22025578
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccncc2)c(OC)c1
InChIInChI=1S/C27H23NO4S/c1-30-24-9-7-22(27-4-3-15-33-27)16-21(24)5-8-23(29)20-6-10-25(26(17-20)31-2)32-18-19-11-13-28-14-12-19/h3-17H,18H2,1-2H3/b8-5+
InChIKeyADBNFWVOWQTZLD-VMPITWQZSA-N
XLogP6.30
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (CID 22025578) is (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccncc2)c(OC)c1.
What is the InChIKey of (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is ADBNFWVOWQTZLD-VMPITWQZSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-30-24-9-7-22(27-4-3-15-33-27)16-21(24)5-8-23(29)20-6-10-25(26(17-20)31-2)32-18-19-11-13-28-14-12-19/h3-17H,18H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
(E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 457.55 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).