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

C18H17ClFNO3 — CID 175252972

IUPAC[7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3ccc(F)cc3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C18H17ClFNO3/c1-18(2)9-23-15-7-10(12-6-4-11(20)8-14(12)19)3-5-13(15)16(18)24-17(21)22/h3-8,16H,9H2,1-2H3,(H2,21,22)
InChIKeyLXPZKQJRAILQDA-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.70
Rot. Bonds2

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

[7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175252972) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175252972
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3ccc(F)cc3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C18H17ClFNO3/c1-18(2)9-23-15-7-10(12-6-4-11(20)8-14(12)19)3-5-13(15)16(18)24-17(21)22/h3-8,16H,9H2,1-2H3,(H2,21,22)
InChIKeyLXPZKQJRAILQDA-UHFFFAOYSA-N
XLogP4.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175252972) is [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is CC1(C)COc2cc(-c3ccc(F)cc3Cl)ccc2C1OC(N)=O.
What is the InChIKey of [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is LXPZKQJRAILQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-18(2)9-23-15-7-10(12-6-4-11(20)8-14(12)19)3-5-13(15)16(18)24-17(21)22/h3-8,16H,9H2,1-2H3,(H2,21,22).
What are the key properties of [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 349.79 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-4-fluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175252972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).