tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate

C18H22ClNO5 — CID 86596926

IUPACtert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate
SMILESCC(CCNC(=O)OC(C)(C)C)Oc1cc(=O)oc2cccc(Cl)c12
InChIInChI=1S/C18H22ClNO5/c1-11(8-9-20-17(22)25-18(2,3)4)23-14-10-15(21)24-13-7-5-6-12(19)16(13)14/h5-7,10-11H,8-9H2,1-4H3,(H,20,22)
InChIKeyPKCJHTDCFDGGKY-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate

tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate (PubChem CID 86596926) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate
PubChem CID86596926
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nametert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate
SMILESCC(CCNC(=O)OC(C)(C)C)Oc1cc(=O)oc2cccc(Cl)c12
InChIInChI=1S/C18H22ClNO5/c1-11(8-9-20-17(22)25-18(2,3)4)23-14-10-15(21)24-13-7-5-6-12(19)16(13)14/h5-7,10-11H,8-9H2,1-4H3,(H,20,22)
InChIKeyPKCJHTDCFDGGKY-UHFFFAOYSA-N
XLogP4.13
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
CID 134451823
tert-butyl N-[3-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 58413304
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 71580977
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate (CID 86596926) is tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate is CC(CCNC(=O)OC(C)(C)C)Oc1cc(=O)oc2cccc(Cl)c12.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate?
The InChIKey is PKCJHTDCFDGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-11(8-9-20-17(22)25-18(2,3)4)23-14-10-15(21)24-13-7-5-6-12(19)16(13)14/h5-7,10-11H,8-9H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate?
tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate has a molecular weight of 367.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate is sourced from PubChem (CID 86596926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).