(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate

C30H29F2NO5 — CID 123674772

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
SMILESCCCCC(c1ccc(OC)cc1)c1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F
InChIInChI=1S/C30H29F2NO5/c1-3-4-5-24(21-10-12-23(37-2)13-11-21)29-25(31)17-20(18-26(29)32)16-19-6-8-22(9-7-19)30(36)38-33-27(34)14-15-28(33)35/h6-15,17-18,24,34-35H,3-5,16H2,1-2H3
InChIKeyOSXRLXCFQZUWMG-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.37
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate (PubChem CID 123674772) has the molecular formula C30H29F2NO5 and a molecular weight of 521.56 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
PubChem CID123674772
Molecular FormulaC30H29F2NO5
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
SMILESCCCCC(c1ccc(OC)cc1)c1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F
InChIInChI=1S/C30H29F2NO5/c1-3-4-5-24(21-10-12-23(37-2)13-11-21)29-25(31)17-20(18-26(29)32)16-19-6-8-22(9-7-19)30(36)38-33-27(34)14-15-28(33)35/h6-15,17-18,24,34-35H,3-5,16H2,1-2H3
InChIKeyOSXRLXCFQZUWMG-UHFFFAOYSA-N
XLogP6.37
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 53811356
(2,5-Dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
CID 90776364
[4-[3-[4-[1-[1-[4-[3-[4-(3,4-Difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
CID 91275919
[4-[3-[4-[1-[1-[4-[3-[4-(3,4-Difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
CID 91494506
(2,5-Dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate
CID 91515734
(2,5-Dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
CID 123410084
(2,5-Dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
CID 123630396
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 123676732
(2,5-Dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
CID 123704300
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate
CID 123869799
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,4-difluoro-3-methylphenyl)methyl]benzoate
CID 124011878
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136597547

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate (CID 123674772) is (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate is CCCCC(c1ccc(OC)cc1)c1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate?
The InChIKey is OSXRLXCFQZUWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO5/c1-3-4-5-24(21-10-12-23(37-2)13-11-21)29-25(31)17-20(18-26(29)32)16-19-6-8-22(9-7-19)30(36)38-33-27(34)14-15-28(33)35/h6-15,17-18,24,34-35H,3-5,16H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate has a molecular weight of 521.56 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate is sourced from PubChem (CID 123674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).