4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid

C29H27N5O9 — CID 163093442

IUPAC4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C(=O)C12C
InChIInChI=1S/C29H27N5O9/c1-12-24(40)22(14(3)35)26-23(25(12)41)29(4)19(43-26)11-18(37)21(27(29)42)13(2)30-16-10-15(7-8-17(16)36)28-31-33-34(32-28)9-5-6-20(38)39/h7-8,10-11,30,36,40-41H,5-6,9H2,1-4H3,(H,38,39)
InChIKeyWLWWLZZEUXDCMS-UHFFFAOYSA-N
MW589.56 g/mol
LogP2.90
Rot. Bonds8

About 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid

4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid (PubChem CID 163093442) has the molecular formula C29H27N5O9 and a molecular weight of 589.56 g/mol. Its IUPAC name is 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
PubChem CID163093442
Molecular FormulaC29H27N5O9
Molecular Weight589.56 g/mol
Exact Mass589.18
IUPAC Name4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C(=O)C12C
InChIInChI=1S/C29H27N5O9/c1-12-24(40)22(14(3)35)26-23(25(12)41)29(4)19(43-26)11-18(37)21(27(29)42)13(2)30-16-10-15(7-8-17(16)36)28-31-33-34(32-28)9-5-6-20(38)39/h7-8,10-11,30,36,40-41H,5-6,9H2,1-4H3,(H,38,39)
InChIKeyWLWWLZZEUXDCMS-UHFFFAOYSA-N
XLogP2.90
TPSA214.06 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid (CID 163093442) is 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C(=O)C12C.
What is the InChIKey of 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is WLWWLZZEUXDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O9/c1-12-24(40)22(14(3)35)26-23(25(12)41)29(4)19(43-26)11-18(37)21(27(29)42)13(2)30-16-10-15(7-8-17(16)36)28-31-33-34(32-28)9-5-6-20(38)39/h7-8,10-11,30,36,40-41H,5-6,9H2,1-4H3,(H,38,39).
What are the key properties of 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid?
4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 589.56 g/mol, XLogP of 2.90, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 163093442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).