(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

C23H25NO3 — CID 134157304

IUPAC(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESCCC(C)NC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO3/c1-3-17(2)24-20(10-4-18-5-11-21(25)12-6-18)16-23(27)15-9-19-7-13-22(26)14-8-19/h4-17,24-26H,3H2,1-2H3/b10-4+,15-9+,20-16-
InChIKeyHCINVFYGSBUEHZ-BPBWOBHISA-N
MW363.46 g/mol
LogP4.67
Rot. Bonds8

About (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 134157304) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID134157304
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESCCC(C)NC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO3/c1-3-17(2)24-20(10-4-18-5-11-21(25)12-6-18)16-23(27)15-9-19-7-13-22(26)14-8-19/h4-17,24-26H,3H2,1-2H3/b10-4+,15-9+,20-16-
InChIKeyHCINVFYGSBUEHZ-BPBWOBHISA-N
XLogP4.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.67
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-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (CID 134157304) is (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is CCC(C)NC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is HCINVFYGSBUEHZ-BPBWOBHISA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-17(2)24-20(10-4-18-5-11-21(25)12-6-18)16-23(27)15-9-19-7-13-22(26)14-8-19/h4-17,24-26H,3H2,1-2H3/b10-4+,15-9+,20-16-.
What are the key properties of (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 363.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134157304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).