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

C19H20ClNO3 — CID 175252980

IUPAC[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-11-4-5-12(8-15(11)20)13-6-7-14-16(9-13)23-10-19(2,3)17(14)24-18(21)22/h4-9,17H,10H2,1-3H3,(H2,21,22)
InChIKeyVWDRGHIVGZVSCH-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.87
Rot. Bonds2

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

[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175252980) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175252980
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-11-4-5-12(8-15(11)20)13-6-7-14-16(9-13)23-10-19(2,3)17(14)24-18(21)22/h4-9,17H,10H2,1-3H3,(H2,21,22)
InChIKeyVWDRGHIVGZVSCH-UHFFFAOYSA-N
XLogP4.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175252980) is [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is Cc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)cc1Cl.
What is the InChIKey of [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is VWDRGHIVGZVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-11-4-5-12(8-15(11)20)13-6-7-14-16(9-13)23-10-19(2,3)17(14)24-18(21)22/h4-9,17H,10H2,1-3H3,(H2,21,22).
What are the key properties of [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 345.83 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175252980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).