(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C19H22FNO3 — CID 41129697

IUPAC(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C19H22FNO3/c1-11-16-14(22)8-19(2,3)9-15(16)24-17(11)18(23)21-10-12-4-6-13(20)7-5-12/h4-7,14,22H,8-10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyAXYKLZGNNFMXPE-AWEZNQCLSA-N
MW331.39 g/mol
LogP3.66
Rot. Bonds3

About (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 41129697) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID41129697
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C19H22FNO3/c1-11-16-14(22)8-19(2,3)9-15(16)24-17(11)18(23)21-10-12-4-6-13(20)7-5-12/h4-7,14,22H,8-10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyAXYKLZGNNFMXPE-AWEZNQCLSA-N
XLogP3.66
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 41129697) is (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccc(F)cc2)oc2c1[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is AXYKLZGNNFMXPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-11-16-14(22)8-19(2,3)9-15(16)24-17(11)18(23)21-10-12-4-6-13(20)7-5-12/h4-7,14,22H,8-10H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).