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

C31H34N2O2 — CID 102046433

IUPAC(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
SMILESCCc1c(C(=O)/C=C(\O)c2[nH]c(-c3ccccc3)c(CC)c2CC)[nH]c(-c2ccccc2)c1CC
InChIInChI=1S/C31H34N2O2/c1-5-22-24(7-3)30(32-28(22)20-15-11-9-12-16-20)26(34)19-27(35)31-25(8-4)23(6-2)29(33-31)21-17-13-10-14-18-21/h9-19,32-34H,5-8H2,1-4H3/b26-19-
InChIKeyHPHJEMPDTZVTEK-XHPQRKPJSA-N
MW466.63 g/mol
LogP7.71
Rot. Bonds9

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

(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one (PubChem CID 102046433) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
PubChem CID102046433
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
SMILESCCc1c(C(=O)/C=C(\O)c2[nH]c(-c3ccccc3)c(CC)c2CC)[nH]c(-c2ccccc2)c1CC
InChIInChI=1S/C31H34N2O2/c1-5-22-24(7-3)30(32-28(22)20-15-11-9-12-16-20)26(34)19-27(35)31-25(8-4)23(6-2)29(33-31)21-17-13-10-14-18-21/h9-19,32-34H,5-8H2,1-4H3/b26-19-
InChIKeyHPHJEMPDTZVTEK-XHPQRKPJSA-N
XLogP7.71
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
CID 102478566
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
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
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 142478496
(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
CID 101041743
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
7-ethyl-6-phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 101409745
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one (CID 102046433) is (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one is CCc1c(C(=O)/C=C(\O)c2[nH]c(-c3ccccc3)c(CC)c2CC)[nH]c(-c2ccccc2)c1CC.
What is the InChIKey of (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one?
The InChIKey is HPHJEMPDTZVTEK-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-5-22-24(7-3)30(32-28(22)20-15-11-9-12-16-20)26(34)19-27(35)31-25(8-4)23(6-2)29(33-31)21-17-13-10-14-18-21/h9-19,32-34H,5-8H2,1-4H3/b26-19-.
What are the key properties of (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one?
(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one has a molecular weight of 466.63 g/mol, XLogP of 7.71, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 102046433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).