(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C20H25NO5 — CID 27307723

IUPAC(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)[C@@H](O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C20H25NO5/c1-11-17-14(22)9-20(2,3)10-16(17)26-18(11)19(23)21-13-7-6-12(24-4)8-15(13)25-5/h6-8,14,22H,9-10H2,1-5H3,(H,21,23)/t14-/m0/s1
InChIKeyMOCIVPWQSHKCAC-AWEZNQCLSA-N
MW359.42 g/mol
LogP3.86
Rot. Bonds4

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

(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 27307723) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID27307723
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)[C@@H](O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C20H25NO5/c1-11-17-14(22)9-20(2,3)10-16(17)26-18(11)19(23)21-13-7-6-12(24-4)8-15(13)25-5/h6-8,14,22H,9-10H2,1-5H3,(H,21,23)/t14-/m0/s1
InChIKeyMOCIVPWQSHKCAC-AWEZNQCLSA-N
XLogP3.86
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-N-(4-chlorophenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307665
(4R)-4-hydroxy-3,6,6-trimethyl-N-pyridin-3-yl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 7596330
(2,4-dichlorophenyl) 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylate
CID 18835052
N-(2,4-dimethoxyphenyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392914
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159486
N-(2,4-dimethoxyphenyl)-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110388020
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155960
[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 7581205
1-adamantyl-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 7666342
N-(2,4-dimethoxyphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31494467
N-(2,4-dimethoxyphenyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 660643
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 27307723) is (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3c(c2C)[C@@H](O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is MOCIVPWQSHKCAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11-17-14(22)9-20(2,3)10-16(17)26-18(11)19(23)21-13-7-6-12(24-4)8-15(13)25-5/h6-8,14,22H,9-10H2,1-5H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 27307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).