[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C19H19ClFNO4 — CID 175254102

IUPAC[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1ccc(Cl)c(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)c1
InChIInChI=1S/C19H19ClFNO4/c1-19(2)9-25-16-8-12(11-6-10(24-3)4-5-14(11)20)15(21)7-13(16)17(19)26-18(22)23/h4-8,17H,9H2,1-3H3,(H2,22,23)
InChIKeyITKSKLDYUXUKKQ-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.71
Rot. Bonds3

About [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175254102) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175254102
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1ccc(Cl)c(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)c1
InChIInChI=1S/C19H19ClFNO4/c1-19(2)9-25-16-8-12(11-6-10(24-3)4-5-14(11)20)15(21)7-13(16)17(19)26-18(22)23/h4-8,17H,9H2,1-3H3,(H2,22,23)
InChIKeyITKSKLDYUXUKKQ-UHFFFAOYSA-N
XLogP4.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175254102) is [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is COc1ccc(Cl)c(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)c1.
What is the InChIKey of [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is ITKSKLDYUXUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-19(2)9-25-16-8-12(11-6-10(24-3)4-5-14(11)20)15(21)7-13(16)17(19)26-18(22)23/h4-8,17H,9H2,1-3H3,(H2,22,23).
What are the key properties of [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 379.82 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-5-methoxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175254102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).