(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide

C21H21NO4 — CID 155099166

IUPAC(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
SMILESCc1ccccc1-c1cc(=O)oc2cc([C@H](CO)C(=O)N(C)C)ccc12
InChIInChI=1S/C21H21NO4/c1-13-6-4-5-7-15(13)17-11-20(24)26-19-10-14(8-9-16(17)19)18(12-23)21(25)22(2)3/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1
InChIKeyPEFYCPITQKUDGG-SFHVURJKSA-N
MW351.40 g/mol
LogP2.93
Rot. Bonds4

About (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide

(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide (PubChem CID 155099166) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
PubChem CID155099166
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
SMILESCc1ccccc1-c1cc(=O)oc2cc([C@H](CO)C(=O)N(C)C)ccc12
InChIInChI=1S/C21H21NO4/c1-13-6-4-5-7-15(13)17-11-20(24)26-19-10-14(8-9-16(17)19)18(12-23)21(25)22(2)3/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1
InChIKeyPEFYCPITQKUDGG-SFHVURJKSA-N
XLogP2.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide?
The IUPAC name of (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide (CID 155099166) is (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide.
What is the SMILES notation for (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide?
The canonical SMILES for (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide is Cc1ccccc1-c1cc(=O)oc2cc([C@H](CO)C(=O)N(C)C)ccc12.
What is the InChIKey of (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide?
The InChIKey is PEFYCPITQKUDGG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-6-4-5-7-15(13)17-11-20(24)26-19-10-14(8-9-16(17)19)18(12-23)21(25)22(2)3/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1.
What are the key properties of (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide?
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide has a molecular weight of 351.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide is sourced from PubChem (CID 155099166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).