tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate

C44H62N4O4 — CID 142088167

IUPACtert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(C=CC(=O)NCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C44H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-45-39(49)29-23-35-19-25-37(26-20-35)42-43(48-34-47-42)38-27-21-36(22-28-38)24-30-40(50)46-33-31-41(51)52-44(2,3)4/h19-30,34H,5-18,31-33H2,1-4H3,(H,45,49)(H,46,50)(H,47,48)/b29-23+,30-24?
InChIKeyXKWRNBSHYOCBFZ-WHXJFJODSA-N
MW711.00 g/mol
LogP10.22
Rot. Bonds24

About tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate

tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate (PubChem CID 142088167) has the molecular formula C44H62N4O4 and a molecular weight of 711.00 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate
PubChem CID142088167
Molecular FormulaC44H62N4O4
Molecular Weight711.00 g/mol
Exact Mass710.48
IUPAC Nametert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(C=CC(=O)NCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C44H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-45-39(49)29-23-35-19-25-37(26-20-35)42-43(48-34-47-42)38-27-21-36(22-28-38)24-30-40(50)46-33-31-41(51)52-44(2,3)4/h19-30,34H,5-18,31-33H2,1-4H3,(H,45,49)(H,46,50)(H,47,48)/b29-23+,30-24?
InChIKeyXKWRNBSHYOCBFZ-WHXJFJODSA-N
XLogP10.22
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.00
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate with MolForge

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Related Compounds

(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
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3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
CID 70251644
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
CID 70249824
tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 70250508
3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 72597493
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The IUPAC name of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate (CID 142088167) is tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate is CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(C=CC(=O)NCCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The InChIKey is XKWRNBSHYOCBFZ-WHXJFJODSA-N. The full InChI is InChI=1S/C44H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-45-39(49)29-23-35-19-25-37(26-20-35)42-43(48-34-47-42)38-27-21-36(22-28-38)24-30-40(50)46-33-31-41(51)52-44(2,3)4/h19-30,34H,5-18,31-33H2,1-4H3,(H,45,49)(H,46,50)(H,47,48)/b29-23+,30-24?.
What are the key properties of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate has a molecular weight of 711.00 g/mol, XLogP of 10.22, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 142088167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).