tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene

C22H28ClNO4 — CID 144987202

IUPACtert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene
SMILESCNC(=O)OC(C)(C)C.COc1ccc(Cl)c(-c2ccc3c(c2)OCCC3)c1
InChIInChI=1S/C16H15ClO2.C6H13NO2/c1-18-13-6-7-15(17)14(10-13)12-5-4-11-3-2-8-19-16(11)9-12;1-6(2,3)9-5(8)7-4/h4-7,9-10H,2-3,8H2,1H3;1-4H3,(H,7,8)
InChIKeyQGQXHUCFEBUMRG-UHFFFAOYSA-N
MW405.92 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene

tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene (PubChem CID 144987202) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene
PubChem CID144987202
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene
SMILESCNC(=O)OC(C)(C)C.COc1ccc(Cl)c(-c2ccc3c(c2)OCCC3)c1
InChIInChI=1S/C16H15ClO2.C6H13NO2/c1-18-13-6-7-15(17)14(10-13)12-5-4-11-3-2-8-19-16(11)9-12;1-6(2,3)9-5(8)7-4/h4-7,9-10H,2-3,8H2,1H3;1-4H3,(H,7,8)
InChIKeyQGQXHUCFEBUMRG-UHFFFAOYSA-N
XLogP5.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[2-Chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamic acid
CID 156366462
[7-(2-Chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamic acid
CID 156367371
[7-(2-Chloro-5-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252916
[7-[2-Chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252940
[7-[2-Chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252967
[7-(2-Chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252972
[7-(3-Chlorophenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252984
[7-(3-Chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253097
[7-[2-Chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253112
[7-(2-Chloro-3-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253182
[7-(2-Chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175254102
2-[2-[2-[2-[4-(4-chlorophenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl N-methylcarbamate
CID 176433316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene?
The IUPAC name of tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene (CID 144987202) is tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene is CNC(=O)OC(C)(C)C.COc1ccc(Cl)c(-c2ccc3c(c2)OCCC3)c1.
What is the InChIKey of tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene?
The InChIKey is QGQXHUCFEBUMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2.C6H13NO2/c1-18-13-6-7-15(17)14(10-13)12-5-4-11-3-2-8-19-16(11)9-12;1-6(2,3)9-5(8)7-4/h4-7,9-10H,2-3,8H2,1H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene?
tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene has a molecular weight of 405.92 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 144987202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).