tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate

C23H23NO4 — CID 170491480

IUPACtert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C23H23NO4/c1-23(2,3)28-22(27)24-13-7-6-8-15-11-12-18-19(14-15)16-9-4-5-10-17(16)20(25)21(18)26/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,27)
InChIKeySSYPJLBXHPGMAW-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate

tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate (PubChem CID 170491480) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
PubChem CID170491480
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C23H23NO4/c1-23(2,3)28-22(27)24-13-7-6-8-15-11-12-18-19(14-15)16-9-4-5-10-17(16)20(25)21(18)26/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,27)
InChIKeySSYPJLBXHPGMAW-UHFFFAOYSA-N
XLogP4.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(9H-fluoren-2-yl)but-3-enyl]carbamate
CID 170491424
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate (CID 170491480) is tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc2c(c1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate?
The InChIKey is SSYPJLBXHPGMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-23(2,3)28-22(27)24-13-7-6-8-15-11-12-18-19(14-15)16-9-4-5-10-17(16)20(25)21(18)26/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170491480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).