(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol

C27H31NO2 — CID 167028428

IUPAC(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol
SMILESC=C(/C=C\C(O)=C/C)/C(=C(\CCCO)c1ccccc1)c1ccc(C2CNC2)cc1
InChIInChI=1S/C27H31NO2/c1-3-25(30)16-11-20(2)27(23-14-12-21(13-15-23)24-18-28-19-24)26(10-7-17-29)22-8-5-4-6-9-22/h3-6,8-9,11-16,24,28-30H,2,7,10,17-19H2,1H3/b16-11-,25-3+,27-26-
InChIKeyMESYNCJYQDDSCL-PSAWMHHWSA-N
MW401.55 g/mol
LogP5.63
Rot. Bonds9

About (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol

(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol (PubChem CID 167028428) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol.

Molecular Properties

Compound Name(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol
PubChem CID167028428
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol
SMILESC=C(/C=C\C(O)=C/C)/C(=C(\CCCO)c1ccccc1)c1ccc(C2CNC2)cc1
InChIInChI=1S/C27H31NO2/c1-3-25(30)16-11-20(2)27(23-14-12-21(13-15-23)24-18-28-19-24)26(10-7-17-29)22-8-5-4-6-9-22/h3-6,8-9,11-16,24,28-30H,2,7,10,17-19H2,1H3/b16-11-,25-3+,27-26-
InChIKeyMESYNCJYQDDSCL-PSAWMHHWSA-N
XLogP5.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol?
The IUPAC name of (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol (CID 167028428) is (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol.
What is the SMILES notation for (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol?
The canonical SMILES for (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol is C=C(/C=C\C(O)=C/C)/C(=C(\CCCO)c1ccccc1)c1ccc(C2CNC2)cc1.
What is the InChIKey of (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol?
The InChIKey is MESYNCJYQDDSCL-PSAWMHHWSA-N. The full InChI is InChI=1S/C27H31NO2/c1-3-25(30)16-11-20(2)27(23-14-12-21(13-15-23)24-18-28-19-24)26(10-7-17-29)22-8-5-4-6-9-22/h3-6,8-9,11-16,24,28-30H,2,7,10,17-19H2,1H3/b16-11-,25-3+,27-26-.
What are the key properties of (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol?
(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol has a molecular weight of 401.55 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol is sourced from PubChem (CID 167028428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).