(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C19H18N4O4 — CID 8813985

IUPAC(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4/c1-25-17-9-13(10-18(26-2)19(17)27-3)7-8-16(24)14-5-4-6-15(11-14)23-12-20-21-22-23/h4-12H,1-3H3/b8-7+
InChIKeyDHCXCQRUKQXNML-BQYQJAHWSA-N
MW366.38 g/mol
LogP2.58
Rot. Bonds7

About (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 8813985) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID8813985
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4/c1-25-17-9-13(10-18(26-2)19(17)27-3)7-8-16(24)14-5-4-6-15(11-14)23-12-20-21-22-23/h4-12H,1-3H3/b8-7+
InChIKeyDHCXCQRUKQXNML-BQYQJAHWSA-N
XLogP2.58
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.58
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
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4,5-trimethoxybenzamide
CID 665789
[4-(Furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929535
3,5-Dimethoxy-N-(3-methyl-4-tetrazol-1-yl-phenyl)-benzamide
CID 653969
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 9108611
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
[4-(4-Hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 52948073
3,4,5-Trimethoxy-N-(3-methyl-4-tetrazol-1-yl-phenyl)-benzamide
CID 645959
3,4,5-trimethoxy-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 7967921
3,4,5-trimethoxy-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]benzamide
CID 1273889
(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-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 8813985) is (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DHCXCQRUKQXNML-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-25-17-9-13(10-18(26-2)19(17)27-3)7-8-16(24)14-5-4-6-15(11-14)23-12-20-21-22-23/h4-12H,1-3H3/b8-7+.
What are the key properties of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 366.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8813985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).