(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one

C38H46N2O4 — CID 123856299

IUPAC(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C/C(=C\CC(=O)c4ccc(C(C)(C)C)cc4)C(O)O)cc3)[nH]2)cc1
InChIInChI=1S/C38H46N2O4/c1-5-6-7-8-9-24-44-33-21-16-28(17-22-33)34-26-39-36(40-34)30-12-10-27(11-13-30)25-31(37(42)43)18-23-35(41)29-14-19-32(20-15-29)38(2,3)4/h10-22,26,37,42-43H,5-9,23-25H2,1-4H3,(H,39,40)/b31-18+
InChIKeyLVZAMVMHKYVDFN-FDAWAROLSA-N
MW594.80 g/mol
LogP8.44
Rot. Bonds15

About (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one

(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one (PubChem CID 123856299) has the molecular formula C38H46N2O4 and a molecular weight of 594.80 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one
PubChem CID123856299
Molecular FormulaC38H46N2O4
Molecular Weight594.80 g/mol
Exact Mass594.35
IUPAC Name(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C/C(=C\CC(=O)c4ccc(C(C)(C)C)cc4)C(O)O)cc3)[nH]2)cc1
InChIInChI=1S/C38H46N2O4/c1-5-6-7-8-9-24-44-33-21-16-28(17-22-33)34-26-39-36(40-34)30-12-10-27(11-13-30)25-31(37(42)43)18-23-35(41)29-14-19-32(20-15-29)38(2,3)4/h10-22,26,37,42-43H,5-9,23-25H2,1-4H3,(H,39,40)/b31-18+
InChIKeyLVZAMVMHKYVDFN-FDAWAROLSA-N
XLogP8.44
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one (CID 123856299) is (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C/C(=C\CC(=O)c4ccc(C(C)(C)C)cc4)C(O)O)cc3)[nH]2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one?
The InChIKey is LVZAMVMHKYVDFN-FDAWAROLSA-N. The full InChI is InChI=1S/C38H46N2O4/c1-5-6-7-8-9-24-44-33-21-16-28(17-22-33)34-26-39-36(40-34)30-12-10-27(11-13-30)25-31(37(42)43)18-23-35(41)29-14-19-32(20-15-29)38(2,3)4/h10-22,26,37,42-43H,5-9,23-25H2,1-4H3,(H,39,40)/b31-18+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one?
(E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one has a molecular weight of 594.80 g/mol, XLogP of 8.44, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-4-[[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-5,5-dihydroxypent-3-en-1-one is sourced from PubChem (CID 123856299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).