(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H25NO7 — CID 6667258

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccccc1O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C25H25NO7/c27-11-5-6-12-31-23-14-16(18-15-32-21-10-4-1-7-17(21)24(18)29)13-22(33-23)25(30)26-19-8-2-3-9-20(19)28/h1-4,7-10,13,15-16,23,27-28H,5-6,11-12,14H2,(H,26,30)/t16-,23+/m1/s1
InChIKeyPIMMMRCXCRMURV-MWTRTKDXSA-N
MW451.48 g/mol
LogP3.64
Rot. Bonds8

About (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667258) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667258
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccccc1O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C25H25NO7/c27-11-5-6-12-31-23-14-16(18-15-32-21-10-4-1-7-17(21)24(18)29)13-22(33-23)25(30)26-19-8-2-3-9-20(19)28/h1-4,7-10,13,15-16,23,27-28H,5-6,11-12,14H2,(H,26,30)/t16-,23+/m1/s1
InChIKeyPIMMMRCXCRMURV-MWTRTKDXSA-N
XLogP3.64
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667258) is (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(Nc1ccccc1O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is PIMMMRCXCRMURV-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H25NO7/c27-11-5-6-12-31-23-14-16(18-15-32-21-10-4-1-7-17(21)24(18)29)13-22(33-23)25(30)26-19-8-2-3-9-20(19)28/h1-4,7-10,13,15-16,23,27-28H,5-6,11-12,14H2,(H,26,30)/t16-,23+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).