(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

C25H27NO3 — CID 134142037

IUPAC(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NC1CCCCC1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H27NO3/c27-23-13-7-19(8-14-23)6-12-22(26-21-4-2-1-3-5-21)18-25(29)17-11-20-9-15-24(28)16-10-20/h6-18,21,26-28H,1-5H2/b12-6+,17-11+,22-18-
InChIKeyRLVLBACOYPCJQE-QCDVCKLYSA-N
MW389.50 g/mol
LogP5.20
Rot. Bonds7

About (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 134142037) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID134142037
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NC1CCCCC1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H27NO3/c27-23-13-7-19(8-14-23)6-12-22(26-21-4-2-1-3-5-21)18-25(29)17-11-20-9-15-24(28)16-10-20/h6-18,21,26-28H,1-5H2/b12-6+,17-11+,22-18-
InChIKeyRLVLBACOYPCJQE-QCDVCKLYSA-N
XLogP5.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (CID 134142037) is (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is O=C(/C=C(/C=C/c1ccc(O)cc1)NC1CCCCC1)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is RLVLBACOYPCJQE-QCDVCKLYSA-N. The full InChI is InChI=1S/C25H27NO3/c27-23-13-7-19(8-14-23)6-12-22(26-21-4-2-1-3-5-21)18-25(29)17-11-20-9-15-24(28)16-10-20/h6-18,21,26-28H,1-5H2/b12-6+,17-11+,22-18-.
What are the key properties of (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 389.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134142037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).