[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C29H29NO7 — CID 155525980

IUPAC[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)cc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29NO7/c1-32-23-12-19(13-24(33-2)28(23)36-5)27(31)22-17-30(16-21(22)18-10-8-7-9-11-18)20-14-25(34-3)29(37-6)26(15-20)35-4/h7-17H,1-6H3
InChIKeyPAWPDSXUIAPSGW-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.43
Rot. Bonds10

About [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 155525980) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID155525980
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)cc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29NO7/c1-32-23-12-19(13-24(33-2)28(23)36-5)27(31)22-17-30(16-21(22)18-10-8-7-9-11-18)20-14-25(34-3)29(37-6)26(15-20)35-4/h7-17H,1-6H3
InChIKeyPAWPDSXUIAPSGW-UHFFFAOYSA-N
XLogP5.43
TPSA77.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 155525980) is [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)cc2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PAWPDSXUIAPSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-32-23-12-19(13-24(33-2)28(23)36-5)27(31)22-17-30(16-21(22)18-10-8-7-9-11-18)20-14-25(34-3)29(37-6)26(15-20)35-4/h7-17H,1-6H3.
What are the key properties of [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 503.55 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 155525980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).