[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C23H29NO3 — CID 175296888

IUPAC[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCOc1cc2c(cc1-c1ccc(C(C)(C)C)cc1)CC(C)(C)C2OC(N)=O
InChIInChI=1S/C23H29NO3/c1-22(2,3)16-9-7-14(8-10-16)17-11-15-13-23(4,5)20(27-21(24)25)18(15)12-19(17)26-6/h7-12,20H,13H2,1-6H3,(H2,24,25)
InChIKeyYGSYQTVNPPGHKH-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.38
Rot. Bonds3

About [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296888) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296888
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCOc1cc2c(cc1-c1ccc(C(C)(C)C)cc1)CC(C)(C)C2OC(N)=O
InChIInChI=1S/C23H29NO3/c1-22(2,3)16-9-7-14(8-10-16)17-11-15-13-23(4,5)20(27-21(24)25)18(15)12-19(17)26-6/h7-12,20H,13H2,1-6H3,(H2,24,25)
InChIKeyYGSYQTVNPPGHKH-UHFFFAOYSA-N
XLogP5.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296888) is [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is COc1cc2c(cc1-c1ccc(C(C)(C)C)cc1)CC(C)(C)C2OC(N)=O.
What is the InChIKey of [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is YGSYQTVNPPGHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22(2,3)16-9-7-14(8-10-16)17-11-15-13-23(4,5)20(27-21(24)25)18(15)12-19(17)26-6/h7-12,20H,13H2,1-6H3,(H2,24,25).
What are the key properties of [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 367.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).