2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide

C27H29NO5 — CID 23606150

IUPAC2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O
InChIInChI=1S/C27H29NO5/c1-15-18-11-20-21(27(3,4)5)14-32-24(20)16(2)25(18)33-26(30)19(15)12-23(29)28-13-17-9-7-8-10-22(17)31-6/h7-11,14H,12-13H2,1-6H3,(H,28,29)
InChIKeyAVEGMLMKSJLODA-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.32
Rot. Bonds5

About 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide

2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 23606150) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID23606150
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O
InChIInChI=1S/C27H29NO5/c1-15-18-11-20-21(27(3,4)5)14-32-24(20)16(2)25(18)33-26(30)19(15)12-23(29)28-13-17-9-7-8-10-22(17)31-6/h7-11,14H,12-13H2,1-6H3,(H,28,29)
InChIKeyAVEGMLMKSJLODA-UHFFFAOYSA-N
XLogP5.32
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.32
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

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-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-methoxypropyl)acetamide
CID 4893210
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
4-tert-butyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 795553
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780829
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
2-(1,2-dimethylindol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110768838

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide (CID 23606150) is 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O.
What is the InChIKey of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is AVEGMLMKSJLODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-15-18-11-20-21(27(3,4)5)14-32-24(20)16(2)25(18)33-26(30)19(15)12-23(29)28-13-17-9-7-8-10-22(17)31-6/h7-11,14H,12-13H2,1-6H3,(H,28,29).
What are the key properties of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 447.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 23606150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).