(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one

C25H28BF2IN2O2 — CID 102526667

IUPAC(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCc1c(I)[nH]c(/C(=C/C(=O)c2[nH]c(-c3ccccc3)c(CC)c2CC)OB(F)F)c1CC
InChIInChI=1S/C25H28BF2IN2O2/c1-5-16-17(6-2)23(30-22(16)15-12-10-9-11-13-15)20(32)14-21(33-26(27)28)24-18(7-3)19(8-4)25(29)31-24/h9-14,30-31H,5-8H2,1-4H3/b21-14-
InChIKeyKHTSFFIEGDENMR-STZFKDTASA-N
MW564.22 g/mol
LogP7.03
Rot. Bonds10

About (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one

(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one (PubChem CID 102526667) has the molecular formula C25H28BF2IN2O2 and a molecular weight of 564.22 g/mol. Its IUPAC name is (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one
PubChem CID102526667
Molecular FormulaC25H28BF2IN2O2
Molecular Weight564.22 g/mol
Exact Mass564.13
IUPAC Name(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCc1c(I)[nH]c(/C(=C/C(=O)c2[nH]c(-c3ccccc3)c(CC)c2CC)OB(F)F)c1CC
InChIInChI=1S/C25H28BF2IN2O2/c1-5-16-17(6-2)23(30-22(16)15-12-10-9-11-13-15)20(32)14-21(33-26(27)28)24-18(7-3)19(8-4)25(29)31-24/h9-14,30-31H,5-8H2,1-4H3/b21-14-
InChIKeyKHTSFFIEGDENMR-STZFKDTASA-N
XLogP7.03
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.22
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one with MolForge

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Related Compounds

5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide
CID 132574803
(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
CID 102046433
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
CID 102478566
(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 132568058
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
CID 139262274
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458
methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate
CID 177441365

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one?
The IUPAC name of (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one (CID 102526667) is (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one?
The canonical SMILES for (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one is CCc1c(I)[nH]c(/C(=C/C(=O)c2[nH]c(-c3ccccc3)c(CC)c2CC)OB(F)F)c1CC.
What is the InChIKey of (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one?
The InChIKey is KHTSFFIEGDENMR-STZFKDTASA-N. The full InChI is InChI=1S/C25H28BF2IN2O2/c1-5-16-17(6-2)23(30-22(16)15-12-10-9-11-13-15)20(32)14-21(33-26(27)28)24-18(7-3)19(8-4)25(29)31-24/h9-14,30-31H,5-8H2,1-4H3/b21-14-.
What are the key properties of (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one?
(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one has a molecular weight of 564.22 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one is sourced from PubChem (CID 102526667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).