(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate

C22H27NO4 — CID 91276770

IUPAC(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate
SMILESCOc1cc2c(c(C(C)(C)C)c1)OC(OC(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-13-17(25-5)11-16-12-19(26-20(16)18)27-21(24)23(4)14-15-9-7-6-8-10-15/h6-11,13,19H,12,14H2,1-5H3
InChIKeyAQGJHSSOPZDVBC-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.52
Rot. Bonds4

About (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate

(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate (PubChem CID 91276770) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate
PubChem CID91276770
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate
SMILESCOc1cc2c(c(C(C)(C)C)c1)OC(OC(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-13-17(25-5)11-16-12-19(26-20(16)18)27-21(24)23(4)14-15-9-7-6-8-10-15/h6-11,13,19H,12,14H2,1-5H3
InChIKeyAQGJHSSOPZDVBC-UHFFFAOYSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate?
The IUPAC name of (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate (CID 91276770) is (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate.
What is the SMILES notation for (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate?
The canonical SMILES for (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate is COc1cc2c(c(C(C)(C)C)c1)OC(OC(=O)N(C)Cc1ccccc1)C2.
What is the InChIKey of (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate?
The InChIKey is AQGJHSSOPZDVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)18-13-17(25-5)11-16-12-19(26-20(16)18)27-21(24)23(4)14-15-9-7-6-8-10-15/h6-11,13,19H,12,14H2,1-5H3.
What are the key properties of (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate?
(7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate has a molecular weight of 369.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-5-methoxy-2,3-dihydro-1-benzofuran-2-yl) N-benzyl-N-methylcarbamate is sourced from PubChem (CID 91276770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).