(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide

C22H23N5O4 — CID 14523631

IUPAC(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCCCc1c(OCc2ccc(/C=C/C(=O)Nc3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H23N5O4/c1-3-4-18-19(11-10-17(14(2)28)21(18)30)31-13-16-7-5-15(6-8-16)9-12-20(29)23-22-24-26-27-25-22/h5-12,30H,3-4,13H2,1-2H3,(H2,23,24,25,26,27,29)/b12-9+
InChIKeyLSWVKTVAEDHPEO-FMIVXFBMSA-N
MW421.46 g/mol
LogP3.29
Rot. Bonds9

About (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide

(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 14523631) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID14523631
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCCCc1c(OCc2ccc(/C=C/C(=O)Nc3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H23N5O4/c1-3-4-18-19(11-10-17(14(2)28)21(18)30)31-13-16-7-5-15(6-8-16)9-12-20(29)23-22-24-26-27-25-22/h5-12,30H,3-4,13H2,1-2H3,(H2,23,24,25,26,27,29)/b12-9+
InChIKeyLSWVKTVAEDHPEO-FMIVXFBMSA-N
XLogP3.29
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide (CID 14523631) is (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide is CCCc1c(OCc2ccc(/C=C/C(=O)Nc3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is LSWVKTVAEDHPEO-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-4-18-19(11-10-17(14(2)28)21(18)30)31-13-16-7-5-15(6-8-16)9-12-20(29)23-22-24-26-27-25-22/h5-12,30H,3-4,13H2,1-2H3,(H2,23,24,25,26,27,29)/b12-9+.
What are the key properties of (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
(E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 421.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 14523631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).