butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate

C30H32N4O3 — CID 132542036

IUPACbutyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2ccccc2c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C30H32N4O3/c1-4-5-19-37-29(36)18-17-23-16-15-22-11-9-10-14-25(22)26(23)20-28(35)31-30(2,3)27-21-34(33-32-27)24-12-7-6-8-13-24/h6-18,21H,4-5,19-20H2,1-3H3,(H,31,35)/b18-17+
InChIKeyKDZCUTQZGOXFTR-ISLYRVAYSA-N
MW496.61 g/mol
LogP5.37
Rot. Bonds10

About butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate

butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate (PubChem CID 132542036) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate
PubChem CID132542036
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Namebutyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2ccccc2c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C30H32N4O3/c1-4-5-19-37-29(36)18-17-23-16-15-22-11-9-10-14-25(22)26(23)20-28(35)31-30(2,3)27-21-34(33-32-27)24-12-7-6-8-13-24/h6-18,21H,4-5,19-20H2,1-3H3,(H,31,35)/b18-17+
InChIKeyKDZCUTQZGOXFTR-ISLYRVAYSA-N
XLogP5.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
CID 132542031
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl (E)-3-(3-methylquinolin-2-yl)prop-2-enoate
CID 101493047
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 56951015
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate (CID 132542036) is butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2ccccc2c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1.
What is the InChIKey of butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate?
The InChIKey is KDZCUTQZGOXFTR-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-4-5-19-37-29(36)18-17-23-16-15-22-11-9-10-14-25(22)26(23)20-28(35)31-30(2,3)27-21-34(33-32-27)24-12-7-6-8-13-24/h6-18,21H,4-5,19-20H2,1-3H3,(H,31,35)/b18-17+.
What are the key properties of butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate?
butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate has a molecular weight of 496.61 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 132542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).