4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide

C24H24BrNO3 — CID 59915050

IUPAC4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NCCc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C24H24BrNO3/c1-16-12-20-15-29-23(28)24(20,13-16)14-18-2-6-19(7-3-18)22(27)26-11-10-17-4-8-21(25)9-5-17/h2-9,20H,1,10-15H2,(H,26,27)/t20-,24+/m1/s1
InChIKeyMFMHONHEQXKAPK-YKSBVNFPSA-N
MW454.36 g/mol
LogP4.47
Rot. Bonds6

About 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide

4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide (PubChem CID 59915050) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide
PubChem CID59915050
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NCCc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C24H24BrNO3/c1-16-12-20-15-29-23(28)24(20,13-16)14-18-2-6-19(7-3-18)22(27)26-11-10-17-4-8-21(25)9-5-17/h2-9,20H,1,10-15H2,(H,26,27)/t20-,24+/m1/s1
InChIKeyMFMHONHEQXKAPK-YKSBVNFPSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide with MolForge

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Related Compounds

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
CID 23392352
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 23392361
1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
CID 142038015
2,2-dimethyl-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
CID 23392245
2-(dimethylamino)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 142038050
N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide
CID 23392555
2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392262
2-(4-hydroxy-3-methoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392280
2-[4-hydroxy-3-(2-methylpropyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392279
propyl N-[3-[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxoethyl]phenyl]carbamate
CID 142038064
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide?
The IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide (CID 59915050) is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide is C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NCCc3ccc(Br)cc3)cc2)C1.
What is the InChIKey of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide?
The InChIKey is MFMHONHEQXKAPK-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-16-12-20-15-29-23(28)24(20,13-16)14-18-2-6-19(7-3-18)22(27)26-11-10-17-4-8-21(25)9-5-17/h2-9,20H,1,10-15H2,(H,26,27)/t20-,24+/m1/s1.
What are the key properties of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide?
4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide has a molecular weight of 454.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(4-bromophenyl)ethyl]benzamide is sourced from PubChem (CID 59915050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).