tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate

C22H22ClNO2 — CID 169468652

IUPACtert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C22H22ClNO2/c1-22(2,3)26-21(25)24-14-8-13-15-16-9-4-6-11-18(16)20(23)19-12-7-5-10-17(15)19/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyFHKALNIBOICULA-UHFFFAOYSA-N
MW367.88 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate (PubChem CID 169468652) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
PubChem CID169468652
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Nametert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C22H22ClNO2/c1-22(2,3)26-21(25)24-14-8-13-15-16-9-4-6-11-18(16)20(23)19-12-7-5-10-17(15)19/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyFHKALNIBOICULA-UHFFFAOYSA-N
XLogP6.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
CID 169468300
tert-butyl N-[3-(2-ethoxynaphthalen-1-yl)prop-2-enyl]carbamate
CID 169468647
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-(2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169467636
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
tert-butyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169468523
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate (CID 169468652) is tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1c2ccccc2c(Cl)c2ccccc12.
What is the InChIKey of tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate?
The InChIKey is FHKALNIBOICULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-22(2,3)26-21(25)24-14-8-13-15-16-9-4-6-11-18(16)20(23)19-12-7-5-10-17(15)19/h4-13H,14H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate has a molecular weight of 367.88 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).