[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C20H20FNO3 — CID 175253151

IUPAC[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(/C=C/c3cccc(F)c3)ccc2C1OC(N)=O
InChIInChI=1S/C20H20FNO3/c1-20(2)12-24-17-11-14(7-6-13-4-3-5-15(21)10-13)8-9-16(17)18(20)25-19(22)23/h3-11,18H,12H2,1-2H3,(H2,22,23)/b7-6+
InChIKeyXOZSUJLWOJEKDJ-VOTSOKGWSA-N
MW341.38 g/mol
LogP4.55
Rot. Bonds3

About [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253151) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175253151
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(/C=C/c3cccc(F)c3)ccc2C1OC(N)=O
InChIInChI=1S/C20H20FNO3/c1-20(2)12-24-17-11-14(7-6-13-4-3-5-15(21)10-13)8-9-16(17)18(20)25-19(22)23/h3-11,18H,12H2,1-2H3,(H2,22,23)/b7-6+
InChIKeyXOZSUJLWOJEKDJ-VOTSOKGWSA-N
XLogP4.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253227
[7-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253203
[7-(4-ethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252942
[6-fluoro-7-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253145
[7-(4-methoxy-3,5-dimethylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253132
(3,3-dimethyl-7-quinolin-6-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175253946
[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252967
[6-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296738
[6-(2-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175568714
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253063
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339

Frequently Asked Questions

What is the IUPAC name of [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175253151) is [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is CC1(C)COc2cc(/C=C/c3cccc(F)c3)ccc2C1OC(N)=O.
What is the InChIKey of [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is XOZSUJLWOJEKDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(2)12-24-17-11-14(7-6-13-4-3-5-15(21)10-13)8-9-16(17)18(20)25-19(22)23/h3-11,18H,12H2,1-2H3,(H2,22,23)/b7-6+.
What are the key properties of [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 341.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).