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

C25H22N4O5 — CID 155561156

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H22N4O5/c1-31-21-14-11-18(16-24(21)33-3)20(30)12-9-17-10-13-22(23(15-17)32-2)34-25-26-27-28-29(25)19-7-5-4-6-8-19/h4-16H,1-3H3/b12-9+
InChIKeyQXCPDLFSHMXBQH-FMIVXFBMSA-N
MW458.47 g/mol
LogP4.38
Rot. Bonds9

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

(E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 155561156) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
PubChem CID155561156
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H22N4O5/c1-31-21-14-11-18(16-24(21)33-3)20(30)12-9-17-10-13-22(23(15-17)32-2)34-25-26-27-28-29(25)19-7-5-4-6-8-19/h4-16H,1-3H3/b12-9+
InChIKeyQXCPDLFSHMXBQH-FMIVXFBMSA-N
XLogP4.38
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (CID 155561156) is (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The InChIKey is QXCPDLFSHMXBQH-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-31-21-14-11-18(16-24(21)33-3)20(30)12-9-17-10-13-22(23(15-17)32-2)34-25-26-27-28-29(25)19-7-5-4-6-8-19/h4-16H,1-3H3/b12-9+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 458.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 155561156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).