(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate

C36H27NO7 — CID 91397811

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)On3c(O)ccc3O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-20,38-39,41H,1-2H3
InChIKeyFSXRZJOMKVLLNR-UHFFFAOYSA-N
MW585.61 g/mol
LogP6.37
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate (PubChem CID 91397811) has the molecular formula C36H27NO7 and a molecular weight of 585.61 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
PubChem CID91397811
Molecular FormulaC36H27NO7
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)On3c(O)ccc3O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-20,38-39,41H,1-2H3
InChIKeyFSXRZJOMKVLLNR-UHFFFAOYSA-N
XLogP6.37
TPSA110.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide
CID 10145235
(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
CID 91441562
bis(2,4-dimethoxyphenyl)-phenylmethanol
CID 10833633
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid
CID 87992844
(3,6-dimethoxynaphthalen-2-yl)-(2,4-dimethoxyphenyl)-phenylmethanol
CID 70908135
2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate
CID 159427051
(2,4-dimethoxyphenyl)-[4-(dimethylamino)phenyl]-phenylmethanol
CID 101076305
[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
CID 54005862

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate (CID 91397811) is (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate is COc1ccc(C(O)(c2cccc(C(=O)On3c(O)ccc3O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The InChIKey is FSXRZJOMKVLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-20,38-39,41H,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate has a molecular weight of 585.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate is sourced from PubChem (CID 91397811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).