(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate

C25H21NO6 — CID 54015333

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2ccccc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-31-21-13-11-20(12-14-21)25(30,18-5-3-2-4-6-18)19-9-7-17(8-10-19)24(29)32-26-22(27)15-16-23(26)28/h2-16,27-28,30H,1H3
InChIKeyKVFVPNWGGCQNKE-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.46
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate (PubChem CID 54015333) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate
PubChem CID54015333
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2ccccc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C25H21NO6/c1-31-21-13-11-20(12-14-21)25(30,18-5-3-2-4-6-18)19-9-7-17(8-10-19)24(29)32-26-22(27)15-16-23(26)28/h2-16,27-28,30H,1H3
InChIKeyKVFVPNWGGCQNKE-UHFFFAOYSA-N
XLogP3.46
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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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) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 54233475
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
CID 90776364
(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
(2,5-Dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
CID 123674772
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-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136597547
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136652753

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate (CID 54015333) is (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate is COc1ccc(C(O)(c2ccccc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate?
The InChIKey is KVFVPNWGGCQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-21-13-11-20(12-14-21)25(30,18-5-3-2-4-6-18)19-9-7-17(8-10-19)24(29)32-26-22(27)15-16-23(26)28/h2-16,27-28,30H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate has a molecular weight of 431.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate is sourced from PubChem (CID 54015333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).