5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

C40H38N8O6 — CID 159184203

IUPAC5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCOc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1.COc1ccc(C(=CC=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20N4O3.C19H18N4O3/c1-25-21(22-23-24-25)17(14-26)8-13-20(15-4-9-18(27-2)10-5-15)16-6-11-19(28-3)12-7-16;1-23-19(20-21-22-23)17(12-24)18(13-4-8-15(25-2)9-5-13)14-6-10-16(26-3)11-7-14/h4-14H,1-3H3;4-12H,1-3H3
InChIKeyKNGUZOYTTFSFER-UHFFFAOYSA-N
MW726.79 g/mol
LogP5.33
Rot. Bonds13

About 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (PubChem CID 159184203) has the molecular formula C40H38N8O6 and a molecular weight of 726.79 g/mol. Its IUPAC name is 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
PubChem CID159184203
Molecular FormulaC40H38N8O6
Molecular Weight726.79 g/mol
Exact Mass726.29
IUPAC Name5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCOc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1.COc1ccc(C(=CC=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20N4O3.C19H18N4O3/c1-25-21(22-23-24-25)17(14-26)8-13-20(15-4-9-18(27-2)10-5-15)16-6-11-19(28-3)12-7-16;1-23-19(20-21-22-23)17(12-24)18(13-4-8-15(25-2)9-5-13)14-6-10-16(26-3)11-7-14/h4-14H,1-3H3;4-12H,1-3H3
InChIKeyKNGUZOYTTFSFER-UHFFFAOYSA-N
XLogP5.33
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3-tris(4-methoxyphenyl)prop-2-enal
CID 13400445
(Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 14547230
methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
CID 54015157
2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 139714652
5-[1,1-bis(4-fluorophenyl)prop-1-en-2-yl]-1-methyltetrazole
CID 14423939
N-[3,3-bis(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
CID 142605464
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
CID 121220366
(E)-2,4-bis(4-methoxyphenyl)but-2-enal
CID 10493156
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The IUPAC name of 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (CID 159184203) is 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is COc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1.COc1ccc(C(=CC=C(C=O)c2nnnn2C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The InChIKey is KNGUZOYTTFSFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C19H18N4O3/c1-25-21(22-23-24-25)17(14-26)8-13-20(15-4-9-18(27-2)10-5-15)16-6-11-19(28-3)12-7-16;1-23-19(20-21-22-23)17(12-24)18(13-4-8-15(25-2)9-5-13)14-6-10-16(26-3)11-7-14/h4-14H,1-3H3;4-12H,1-3H3.
What are the key properties of 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal has a molecular weight of 726.79 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)penta-2,4-dienal;3,3-bis(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 159184203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).