[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate

C23H29NO5 — CID 175254124

IUPAC[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1cc2c(cc1-c1ccc(OCC(C)C)cc1)OCC(C)(C)C2OC(N)=O
InChIInChI=1S/C23H29NO5/c1-14(2)12-27-16-8-6-15(7-9-16)17-10-20-18(11-19(17)26-5)21(29-22(24)25)23(3,4)13-28-20/h6-11,14,21H,12-13H2,1-5H3,(H2,24,25)
InChIKeyLINPLJIFIRBTGE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.95
Rot. Bonds6

About [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate

[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175254124) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175254124
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1cc2c(cc1-c1ccc(OCC(C)C)cc1)OCC(C)(C)C2OC(N)=O
InChIInChI=1S/C23H29NO5/c1-14(2)12-27-16-8-6-15(7-9-16)17-10-20-18(11-19(17)26-5)21(29-22(24)25)23(3,4)13-28-20/h6-11,14,21H,12-13H2,1-5H3,(H2,24,25)
InChIKeyLINPLJIFIRBTGE-UHFFFAOYSA-N
XLogP4.95
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate (CID 175254124) is [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate is COc1cc2c(cc1-c1ccc(OCC(C)C)cc1)OCC(C)(C)C2OC(N)=O.
What is the InChIKey of [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is LINPLJIFIRBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14(2)12-27-16-8-6-15(7-9-16)17-10-20-18(11-19(17)26-5)21(29-22(24)25)23(3,4)13-28-20/h6-11,14,21H,12-13H2,1-5H3,(H2,24,25).
What are the key properties of [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate?
[6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 399.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-3,3-dimethyl-7-[4-(2-methylpropoxy)phenyl]-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175254124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).