[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate

C16H14ClNO3 — CID 175252999

IUPAC[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H14ClNO3/c17-12-3-1-2-10(8-12)11-4-5-13-14(21-16(18)19)6-7-20-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,18,19)
InChIKeyLQWZHDVZHYOFFL-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.93
Rot. Bonds2

About [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252999) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252999
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H14ClNO3/c17-12-3-1-2-10(8-12)11-4-5-13-14(21-16(18)19)6-7-20-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,18,19)
InChIKeyLQWZHDVZHYOFFL-UHFFFAOYSA-N
XLogP3.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252999) is [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(-c3cccc(Cl)c3)ccc21.
What is the InChIKey of [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is LQWZHDVZHYOFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-3-1-2-10(8-12)11-4-5-13-14(21-16(18)19)6-7-20-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,18,19).
What are the key properties of [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 303.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).