butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate

C34H42N4O5 — CID 132542038

IUPACbutyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(C)cc(/C=C/C(=O)OCCCC)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C34H42N4O5/c1-6-8-19-42-32(40)17-15-26-21-25(3)22-27(16-18-33(41)43-20-9-7-2)29(26)23-31(39)35-34(4,5)30-24-38(37-36-30)28-13-11-10-12-14-28/h10-18,21-22,24H,6-9,19-20,23H2,1-5H3,(H,35,39)/b17-15+,18-16+
InChIKeyWRRLRSVWCDMAPW-YTEMWHBBSA-N
MW586.73 g/mol
LogP5.88
Rot. Bonds15

About butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate

butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate (PubChem CID 132542038) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
PubChem CID132542038
Molecular FormulaC34H42N4O5
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Namebutyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(C)cc(/C=C/C(=O)OCCCC)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C34H42N4O5/c1-6-8-19-42-32(40)17-15-26-21-25(3)22-27(16-18-33(41)43-20-9-7-2)29(26)23-31(39)35-34(4,5)30-24-38(37-36-30)28-13-11-10-12-14-28/h10-18,21-22,24H,6-9,19-20,23H2,1-5H3,(H,35,39)/b17-15+,18-16+
InChIKeyWRRLRSVWCDMAPW-YTEMWHBBSA-N
XLogP5.88
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate
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butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
CID 132542031
2-[2-[(E)-2-diethoxyphosphorylethenyl]-6-methylphenyl]-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
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CID 119345028
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 56951015
ethyl 5-(3-butoxy-3-oxoprop-1-enyl)-2-methoxypyridine-4-carboxylate
CID 153407762
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
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butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
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butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate (CID 132542038) is butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(C)cc(/C=C/C(=O)OCCCC)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1.
What is the InChIKey of butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The InChIKey is WRRLRSVWCDMAPW-YTEMWHBBSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-6-8-19-42-32(40)17-15-26-21-25(3)22-27(16-18-33(41)43-20-9-7-2)29(26)23-31(39)35-34(4,5)30-24-38(37-36-30)28-13-11-10-12-14-28/h10-18,21-22,24H,6-9,19-20,23H2,1-5H3,(H,35,39)/b17-15+,18-16+.
What are the key properties of butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate has a molecular weight of 586.73 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 132542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).