3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide

C26H26ClNO4 — CID 23606121

IUPAC3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
SMILESCc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C26H26ClNO4/c1-15-18(8-9-24(29)28-13-16-6-5-7-17(27)10-16)25(30)32-23-12-22-20(11-19(15)23)21(14-31-22)26(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,28,29)
InChIKeyZWWKXVDMOXBROG-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.05
Rot. Bonds5

About 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide (PubChem CID 23606121) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
PubChem CID23606121
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
SMILESCc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C26H26ClNO4/c1-15-18(8-9-24(29)28-13-16-6-5-7-17(27)10-16)25(30)32-23-12-22-20(11-19(15)23)21(14-31-22)26(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,28,29)
InChIKeyZWWKXVDMOXBROG-UHFFFAOYSA-N
XLogP6.05
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4898417
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 23606134
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3848129
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41010435

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide (CID 23606121) is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide is Cc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide?
The InChIKey is ZWWKXVDMOXBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-15-18(8-9-24(29)28-13-16-6-5-7-17(27)10-16)25(30)32-23-12-22-20(11-19(15)23)21(14-31-22)26(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,28,29).
What are the key properties of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide?
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide has a molecular weight of 451.95 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 23606121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).