6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid

C20H23N3O3 — CID 54005996

IUPAC6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1C=c1ccc(=CCCCCC(=O)O)[nH]1
InChIInChI=1S/C20H23N3O3/c1-26-19-13-17(16-7-5-11-21-16)23-18(19)12-15-10-9-14(22-15)6-3-2-4-8-20(24)25/h5-7,9-13,21-23H,2-4,8H2,1H3,(H,24,25)
InChIKeyKOXPOBDAPKQIIJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.60
Rot. Bonds8

About 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid

6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid (PubChem CID 54005996) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid.

Molecular Properties

Compound Name6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid
PubChem CID54005996
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1C=c1ccc(=CCCCCC(=O)O)[nH]1
InChIInChI=1S/C20H23N3O3/c1-26-19-13-17(16-7-5-11-21-16)23-18(19)12-15-10-9-14(22-15)6-3-2-4-8-20(24)25/h5-7,9-13,21-23H,2-4,8H2,1H3,(H,24,25)
InChIKeyKOXPOBDAPKQIIJ-UHFFFAOYSA-N
XLogP2.60
TPSA93.90 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid?
The IUPAC name of 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid (CID 54005996) is 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid.
What is the SMILES notation for 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid?
The canonical SMILES for 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid is COc1cc(-c2ccc[nH]2)[nH]c1C=c1ccc(=CCCCCC(=O)O)[nH]1.
What is the InChIKey of 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid?
The InChIKey is KOXPOBDAPKQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-19-13-17(16-7-5-11-21-16)23-18(19)12-15-10-9-14(22-15)6-3-2-4-8-20(24)25/h5-7,9-13,21-23H,2-4,8H2,1H3,(H,24,25).
What are the key properties of 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid?
6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid is sourced from PubChem (CID 54005996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).