4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide

C22H27NO3 — CID 140896351

IUPAC4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)O)cc1)CCCCC2
InChIInChI=1S/C22H27NO3/c1-22(2,25)18-11-9-15(10-12-18)21(24)23-19-13-16-7-5-4-6-8-17(16)14-20(19)26-3/h9-14,25H,4-8H2,1-3H3,(H,23,24)
InChIKeyZEWJOAGDBRHPRC-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.44
Rot. Bonds4

About 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide

4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide (PubChem CID 140896351) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
PubChem CID140896351
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)O)cc1)CCCCC2
InChIInChI=1S/C22H27NO3/c1-22(2,25)18-11-9-15(10-12-18)21(24)23-19-13-16-7-5-4-6-8-17(16)14-20(19)26-3/h9-14,25H,4-8H2,1-3H3,(H,23,24)
InChIKeyZEWJOAGDBRHPRC-UHFFFAOYSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide (CID 140896351) is 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide is COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)O)cc1)CCCCC2.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The InChIKey is ZEWJOAGDBRHPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,25)18-11-9-15(10-12-18)21(24)23-19-13-16-7-5-4-6-8-17(16)14-20(19)26-3/h9-14,25H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide has a molecular weight of 353.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide is sourced from PubChem (CID 140896351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).