N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide

C35H41N3O5Si — CID 54085087

IUPACN-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide
SMILESC[Si](C)(C)CCOCn1ccnc1C=CC(=O)c1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C35H41N3O5Si/c1-44(2,3)24-23-42-26-38-21-20-36-34(38)19-18-33(40)31-25-29(14-17-32(31)39)37-35(41)28-12-15-30(16-13-28)43-22-8-7-11-27-9-5-4-6-10-27/h4-6,9-10,12-21,25,39H,7-8,11,22-24,26H2,1-3H3,(H,37,41)
InChIKeyMPWUHKUDHXETRY-UHFFFAOYSA-N
MW611.82 g/mol
LogP7.45
Rot. Bonds16

About N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide

N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide (PubChem CID 54085087) has the molecular formula C35H41N3O5Si and a molecular weight of 611.82 g/mol. Its IUPAC name is N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide
PubChem CID54085087
Molecular FormulaC35H41N3O5Si
Molecular Weight611.82 g/mol
Exact Mass611.28
IUPAC NameN-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide
SMILESC[Si](C)(C)CCOCn1ccnc1C=CC(=O)c1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C35H41N3O5Si/c1-44(2,3)24-23-42-26-38-21-20-36-34(38)19-18-33(40)31-25-29(14-17-32(31)39)37-35(41)28-12-15-30(16-13-28)43-22-8-7-11-27-9-5-4-6-10-27/h4-6,9-10,12-21,25,39H,7-8,11,22-24,26H2,1-3H3,(H,37,41)
InChIKeyMPWUHKUDHXETRY-UHFFFAOYSA-N
XLogP7.45
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-(3,4-dichlorophenyl)-4-(2-phenylethoxy)benzamide
CID 4956327
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
CID 4273058
4-butoxy-N-pyrazolo[1,5-a]pyridin-5-ylbenzamide
CID 86266822
N-[3-(3-phenylpropoxy)phenyl]pyridine-4-carboxamide
CID 17133255
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
phenyl-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
CID 174251990
ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106500

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide?
The IUPAC name of N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide (CID 54085087) is N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide.
What is the SMILES notation for N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide?
The canonical SMILES for N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide is C[Si](C)(C)CCOCn1ccnc1C=CC(=O)c1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)ccc1O.
What is the InChIKey of N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide?
The InChIKey is MPWUHKUDHXETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5Si/c1-44(2,3)24-23-42-26-38-21-20-36-34(38)19-18-33(40)31-25-29(14-17-32(31)39)37-35(41)28-12-15-30(16-13-28)43-22-8-7-11-27-9-5-4-6-10-27/h4-6,9-10,12-21,25,39H,7-8,11,22-24,26H2,1-3H3,(H,37,41).
What are the key properties of N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide?
N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide has a molecular weight of 611.82 g/mol, XLogP of 7.45, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoyl]phenyl]-4-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 54085087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).