(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one

C34H37F2NO3 — CID 90840307

IUPAC(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one
SMILESC=CC(F)(F)/C1=C/C(c2c[nH]c(C)c2)=CCCC2=C1C(C)C(C)C(C(=O)C1CCC=C(c3ccoc3)CC1)C2=O
InChIInChI=1S/C34H37F2NO3/c1-5-34(35,36)29-17-25(27-16-20(2)37-18-27)10-7-11-28-30(29)21(3)22(4)31(33(28)39)32(38)24-9-6-8-23(12-13-24)26-14-15-40-19-26/h5,8,10,14-19,21-22,24,31,37H,1,6-7,9,11-13H2,2-4H3/b25-10?,29-17+
InChIKeyWSKCULOQJCEDIW-YGQJHNLISA-N
MW545.67 g/mol
LogP8.45
Rot. Bonds6

About (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one

(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one (PubChem CID 90840307) has the molecular formula C34H37F2NO3 and a molecular weight of 545.67 g/mol. Its IUPAC name is (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one.

Molecular Properties

Compound Name(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one
PubChem CID90840307
Molecular FormulaC34H37F2NO3
Molecular Weight545.67 g/mol
Exact Mass545.27
IUPAC Name(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one
SMILESC=CC(F)(F)/C1=C/C(c2c[nH]c(C)c2)=CCCC2=C1C(C)C(C)C(C(=O)C1CCC=C(c3ccoc3)CC1)C2=O
InChIInChI=1S/C34H37F2NO3/c1-5-34(35,36)29-17-25(27-16-20(2)37-18-27)10-7-11-28-30(29)21(3)22(4)31(33(28)39)32(38)24-9-6-8-23(12-13-24)26-14-15-40-19-26/h5,8,10,14-19,21-22,24,31,37H,1,6-7,9,11-13H2,2-4H3/b25-10?,29-17+
InChIKeyWSKCULOQJCEDIW-YGQJHNLISA-N
XLogP8.45
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one with MolForge

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Related Compounds

4-(2-Furan-3-yl-5-phenyl-1H-pyrrol-3-yl)-pyridine
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3-(2-Furanylmethyl)-1H-pyrrole
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(E)-1-[4-(furan-3-yl)phenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
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3-[[4-[2-(furan-2-yl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
CID 23370147
3-(2,2-difluoro-1-(furan-2-yl)vinyl)-1H-indole
CID 172643199
Jxbdlnhxghlntd-uhfffaoysa-
CID 11263571
2-(furan-2-yl)-2-(1H-pyrrol-2-yl)ethanamine
CID 82280537
2-(Furan-2-yl)-4-methyl-1H-pyrrole
CID 122219547
1H-Pyrrole, 2-(2-furanylmethyl)-
CID 11094769
(2-Furanyl-methyl) acetylpyrrole
CID 85572441

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one?
The IUPAC name of (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one (CID 90840307) is (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one.
What is the SMILES notation for (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one?
The canonical SMILES for (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one is C=CC(F)(F)/C1=C/C(c2c[nH]c(C)c2)=CCCC2=C1C(C)C(C)C(C(=O)C1CCC=C(c3ccoc3)CC1)C2=O.
What is the InChIKey of (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one?
The InChIKey is WSKCULOQJCEDIW-YGQJHNLISA-N. The full InChI is InChI=1S/C34H37F2NO3/c1-5-34(35,36)29-17-25(27-16-20(2)37-18-27)10-7-11-28-30(29)21(3)22(4)31(33(28)39)32(38)24-9-6-8-23(12-13-24)26-14-15-40-19-26/h5,8,10,14-19,21-22,24,31,37H,1,6-7,9,11-13H2,2-4H3/b25-10?,29-17+.
What are the key properties of (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one?
(5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one has a molecular weight of 545.67 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,1-difluoroprop-2-enyl)-2-[4-(furan-3-yl)cyclohept-4-ene-1-carbonyl]-3,4-dimethyl-7-(5-methyl-1H-pyrrol-3-yl)-3,4,9,10-tetrahydro-2H-benzo[8]annulen-1-one is sourced from PubChem (CID 90840307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).