1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione

C27H26N2O2 — CID 102478566

IUPAC1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
SMILESCCc1c(C(=O)CC(=O)c2ccc(-c3ccccc3)[nH]2)[nH]c(-c2ccccc2)c1CC
InChIInChI=1S/C27H26N2O2/c1-3-20-21(4-2)27(29-26(20)19-13-9-6-10-14-19)25(31)17-24(30)23-16-15-22(28-23)18-11-7-5-8-12-18/h5-16,28-29H,3-4,17H2,1-2H3
InChIKeyNVKHJBSDRAHQRU-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.26
Rot. Bonds8

About 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione

1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione (PubChem CID 102478566) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
PubChem CID102478566
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
SMILESCCc1c(C(=O)CC(=O)c2ccc(-c3ccccc3)[nH]2)[nH]c(-c2ccccc2)c1CC
InChIInChI=1S/C27H26N2O2/c1-3-20-21(4-2)27(29-26(20)19-13-9-6-10-14-19)25(31)17-24(30)23-16-15-22(28-23)18-11-7-5-8-12-18/h5-16,28-29H,3-4,17H2,1-2H3
InChIKeyNVKHJBSDRAHQRU-UHFFFAOYSA-N
XLogP6.26
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
CID 102046433
1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
CID 139189346
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
(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
ethane;3-ethyl-6-phenyl-1H-pyridin-2-one
CID 145103811
N-[3-(methylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119431690
N-[2-[(R)-methylsulfinyl]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 99774230
N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
CID 102394420

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione (CID 102478566) is 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione is CCc1c(C(=O)CC(=O)c2ccc(-c3ccccc3)[nH]2)[nH]c(-c2ccccc2)c1CC.
What is the InChIKey of 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione?
The InChIKey is NVKHJBSDRAHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-3-20-21(4-2)27(29-26(20)19-13-9-6-10-14-19)25(31)17-24(30)23-16-15-22(28-23)18-11-7-5-8-12-18/h5-16,28-29H,3-4,17H2,1-2H3.
What are the key properties of 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione?
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione has a molecular weight of 410.52 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione is sourced from PubChem (CID 102478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).