N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C25H23NO5 — CID 75440148

IUPACN-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccc(O)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C25H23NO5/c27-15-20(12-16-6-9-21(28)10-7-16)26-24(29)18-8-11-22-19(13-18)14-23(31-25(22)30)17-4-2-1-3-5-17/h1-11,13,20,23,27-28H,12,14-15H2,(H,26,29)/t20-,23?/m0/s1
InChIKeyLKRYFTLDPZRBDO-AJZOCDQUSA-N
MW417.46 g/mol
LogP3.18
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 75440148) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID75440148
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC NameN-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccc(O)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C25H23NO5/c27-15-20(12-16-6-9-21(28)10-7-16)26-24(29)18-8-11-22-19(13-18)14-23(31-25(22)30)17-4-2-1-3-5-17/h1-11,13,20,23,27-28H,12,14-15H2,(H,26,29)/t20-,23?/m0/s1
InChIKeyLKRYFTLDPZRBDO-AJZOCDQUSA-N
XLogP3.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide
CID 18228010
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
CID 30187101
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182
1-oxo-3-phenyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4-dihydroisochromene-6-carbohydrazide
CID 154834860
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]anthracene-2-carboxamide
CID 101341857

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 75440148) is N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(N[C@H](CO)Cc1ccc(O)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is LKRYFTLDPZRBDO-AJZOCDQUSA-N. The full InChI is InChI=1S/C25H23NO5/c27-15-20(12-16-6-9-21(28)10-7-16)26-24(29)18-8-11-22-19(13-18)14-23(31-25(22)30)17-4-2-1-3-5-17/h1-11,13,20,23,27-28H,12,14-15H2,(H,26,29)/t20-,23?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 75440148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).