[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone

C30H19F5N2O3 — CID 10674222

IUPAC[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccccc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C30H19F5N2O3/c1-40-17-9-7-16(8-10-17)30(39)21-14-12-19(37-21)22(23-24(31)26(33)28(35)27(34)25(23)32)18-11-13-20(36-18)29(38)15-5-3-2-4-6-15/h2-14,22,36-37H,1H3
InChIKeyYOLMJIONNUPEON-UHFFFAOYSA-N
MW550.48 g/mol
LogP6.69
Rot. Bonds8

About [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone

[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone (PubChem CID 10674222) has the molecular formula C30H19F5N2O3 and a molecular weight of 550.48 g/mol. Its IUPAC name is [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
PubChem CID10674222
Molecular FormulaC30H19F5N2O3
Molecular Weight550.48 g/mol
Exact Mass550.13
IUPAC Name[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccccc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C30H19F5N2O3/c1-40-17-9-7-16(8-10-17)30(39)21-14-12-19(37-21)22(23-24(31)26(33)28(35)27(34)25(23)32)18-11-13-20(36-18)29(38)15-5-3-2-4-6-15/h2-14,22,36-37H,1H3
InChIKeyYOLMJIONNUPEON-UHFFFAOYSA-N
XLogP6.69
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
CID 10579447
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 20820491
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
2-benzoyl-N'-(4-methoxybenzoyl)benzohydrazide
CID 585519
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone (CID 10674222) is [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone is COc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccccc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1.
What is the InChIKey of [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone?
The InChIKey is YOLMJIONNUPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F5N2O3/c1-40-17-9-7-16(8-10-17)30(39)21-14-12-19(37-21)22(23-24(31)26(33)28(35)27(34)25(23)32)18-11-13-20(36-18)29(38)15-5-3-2-4-6-15/h2-14,22,36-37H,1H3.
What are the key properties of [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone?
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone has a molecular weight of 550.48 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 10674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).