N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C22H21NO5 — CID 4965369

IUPACN-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccco4)c(C)c3cc12
InChIInChI=1S/C22H21NO5/c1-12-11-27-20-14(3)21-18(9-17(12)20)13(2)16(22(25)28-21)6-7-19(24)23-10-15-5-4-8-26-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,24)
InChIKeyKUBZQJIIAYDSKE-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.31
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 4965369) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID4965369
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC NameN-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccco4)c(C)c3cc12
InChIInChI=1S/C22H21NO5/c1-12-11-27-20-14(3)21-18(9-17(12)20)13(2)16(22(25)28-21)6-7-19(24)23-10-15-5-4-8-26-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,24)
InChIKeyKUBZQJIIAYDSKE-UHFFFAOYSA-N
XLogP4.31
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606095
N-(oxolan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 43912877
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18421443
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
CID 73399849
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-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 4965369) is N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccco4)c(C)c3cc12.
What is the InChIKey of N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is KUBZQJIIAYDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-12-11-27-20-14(3)21-18(9-17(12)20)13(2)16(22(25)28-21)6-7-19(24)23-10-15-5-4-8-26-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,24).
What are the key properties of N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 379.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 4965369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).