(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

C24H20N4O4 — CID 155521559

IUPAC(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H20N4O4/c1-30-21-11-7-6-10-19(21)20(29)14-12-17-13-15-22(23(16-17)31-2)32-24-25-26-27-28(24)18-8-4-3-5-9-18/h3-16H,1-2H3/b14-12+
InChIKeyQRXBOCIUEKRCBK-WYMLVPIESA-N
MW428.45 g/mol
LogP4.37
Rot. Bonds8

About (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 155521559) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
PubChem CID155521559
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H20N4O4/c1-30-21-11-7-6-10-19(21)20(29)14-12-17-13-15-22(23(16-17)31-2)32-24-25-26-27-28(24)18-8-4-3-5-9-18/h3-16H,1-2H3/b14-12+
InChIKeyQRXBOCIUEKRCBK-WYMLVPIESA-N
XLogP4.37
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
1-(2,5-Dimethoxy-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 648613
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
4-{5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-tetrazol-1-yl}benzamide
CID 1252336
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
4-[5-(2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 935238
4-[5-(4-formyl-2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 974757
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8813985
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814004

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (CID 155521559) is (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The InChIKey is QRXBOCIUEKRCBK-WYMLVPIESA-N. The full InChI is InChI=1S/C24H20N4O4/c1-30-21-11-7-6-10-19(21)20(29)14-12-17-13-15-22(23(16-17)31-2)32-24-25-26-27-28(24)18-8-4-3-5-9-18/h3-16H,1-2H3/b14-12+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 428.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 155521559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).