N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C26H27NO5 — CID 123132741

IUPACN-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)NC(CO)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)19(26(30)32-25)10-11-23(29)27-22(13-28)18-8-6-5-7-9-18/h5-9,12,22,28H,10-11,13H2,1-4H3,(H,27,29)
InChIKeyAJNVBFAVZZCMLM-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.56
Rot. Bonds6

About N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 123132741) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID123132741
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC NameN-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)NC(CO)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)19(26(30)32-25)10-11-23(29)27-22(13-28)18-8-6-5-7-9-18/h5-9,12,22,28H,10-11,13H2,1-4H3,(H,27,29)
InChIKeyAJNVBFAVZZCMLM-UHFFFAOYSA-N
XLogP4.56
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 3720647
(2R)-3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 124536322
N-cyclopropyl-3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanamide
CID 4967833
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 123132741) is N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC(CO)c4ccccc4)c(C)c3cc2c1C.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is AJNVBFAVZZCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)19(26(30)32-25)10-11-23(29)27-22(13-28)18-8-6-5-7-9-18/h5-9,12,22,28H,10-11,13H2,1-4H3,(H,27,29).
What are the key properties of N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 433.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 123132741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).