(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate

C29H29NO8 — CID 91419436

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H29NO8/c1-35-23-11-5-20(6-12-23)29(34,21-7-13-24(36-2)14-8-21)22-9-15-25(16-10-22)37-19-3-4-28(33)38-30-26(31)17-18-27(30)32/h5-18,31-32,34H,3-4,19H2,1-2H3
InChIKeyVOUUHLDEUUETFW-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.02
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate (PubChem CID 91419436) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
PubChem CID91419436
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H29NO8/c1-35-23-11-5-20(6-12-23)29(34,21-7-13-24(36-2)14-8-21)22-9-15-25(16-10-22)37-19-3-4-28(33)38-30-26(31)17-18-27(30)32/h5-18,31-32,34H,3-4,19H2,1-2H3
InChIKeyVOUUHLDEUUETFW-UHFFFAOYSA-N
XLogP4.02
TPSA119.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
(2,5-dihydroxypyrrol-1-yl) 4-[4-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-thiophen-2-ylmethyl]phenoxy]butanoate
CID 91104692
1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
6-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]-N-methylhexanamide
CID 22886581
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
CID 91441562
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate (CID 91419436) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate is COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate?
The InChIKey is VOUUHLDEUUETFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-35-23-11-5-20(6-12-23)29(34,21-7-13-24(36-2)14-8-21)22-9-15-25(16-10-22)37-19-3-4-28(33)38-30-26(31)17-18-27(30)32/h5-18,31-32,34H,3-4,19H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate has a molecular weight of 519.55 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate is sourced from PubChem (CID 91419436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).