4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid

C38H39NO6 — CID 91349878

IUPAC4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid
SMILESCOc1cc(CC2(C(CCCc3ccccc3)c3ccc(Oc4cc(C)ccc4C(=O)O)cc3)C=CC=N2)cc(OC)c1OC
InChIInChI=1S/C38H39NO6/c1-26-14-19-31(37(40)41)33(22-26)45-30-17-15-29(16-18-30)32(13-8-12-27-10-6-5-7-11-27)38(20-9-21-39-38)25-28-23-34(42-2)36(44-4)35(24-28)43-3/h5-7,9-11,14-24,32H,8,12-13,25H2,1-4H3,(H,40,41)
InChIKeyQWDPVTSPTOZZHJ-UHFFFAOYSA-N
MW605.73 g/mol
LogP8.24
Rot. Bonds14

About 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid

4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid (PubChem CID 91349878) has the molecular formula C38H39NO6 and a molecular weight of 605.73 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid
PubChem CID91349878
Molecular FormulaC38H39NO6
Molecular Weight605.73 g/mol
Exact Mass605.28
IUPAC Name4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid
SMILESCOc1cc(CC2(C(CCCc3ccccc3)c3ccc(Oc4cc(C)ccc4C(=O)O)cc3)C=CC=N2)cc(OC)c1OC
InChIInChI=1S/C38H39NO6/c1-26-14-19-31(37(40)41)33(22-26)45-30-17-15-29(16-18-30)32(13-8-12-27-10-6-5-7-11-27)38(20-9-21-39-38)25-28-23-34(42-2)36(44-4)35(24-28)43-3/h5-7,9-11,14-24,32H,8,12-13,25H2,1-4H3,(H,40,41)
InChIKeyQWDPVTSPTOZZHJ-UHFFFAOYSA-N
XLogP8.24
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid with MolForge

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Related Compounds

4-methyl-2-[4-[[3-phenylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]phenoxy]benzoic acid
CID 66775271
methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate
CID 91358977
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074
2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid
CID 98091529
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
CID 66774504
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid (CID 91349878) is 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid is COc1cc(CC2(C(CCCc3ccccc3)c3ccc(Oc4cc(C)ccc4C(=O)O)cc3)C=CC=N2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid?
The InChIKey is QWDPVTSPTOZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO6/c1-26-14-19-31(37(40)41)33(22-26)45-30-17-15-29(16-18-30)32(13-8-12-27-10-6-5-7-11-27)38(20-9-21-39-38)25-28-23-34(42-2)36(44-4)35(24-28)43-3/h5-7,9-11,14-24,32H,8,12-13,25H2,1-4H3,(H,40,41).
What are the key properties of 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid?
4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid has a molecular weight of 605.73 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-phenyl-1-[2-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-2-yl]butyl]phenoxy]benzoic acid is sourced from PubChem (CID 91349878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).