2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one

C21H24ClNO5 — CID 142220758

IUPAC2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one
SMILESCC/C=C\C(=C(/C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCNCC3O)c2o1
InChIInChI=1S/C21H24ClNO5/c1-3-4-5-12(11(2)22)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)13-6-7-23-10-17(13)27/h4-5,8-9,13,17,23-25,27H,3,6-7,10H2,1-2H3/b5-4-,12-11-
InChIKeyBWQYIZBOVSWIOF-NHTRZOJKSA-N
MW405.88 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one

2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one (PubChem CID 142220758) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one
PubChem CID142220758
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one
SMILESCC/C=C\C(=C(/C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCNCC3O)c2o1
InChIInChI=1S/C21H24ClNO5/c1-3-4-5-12(11(2)22)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)13-6-7-23-10-17(13)27/h4-5,8-9,13,17,23-25,27H,3,6-7,10H2,1-2H3/b5-4-,12-11-
InChIKeyBWQYIZBOVSWIOF-NHTRZOJKSA-N
XLogP3.58
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one?
The IUPAC name of 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one (CID 142220758) is 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one.
What is the SMILES notation for 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one?
The canonical SMILES for 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one is CC/C=C\C(=C(/C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCNCC3O)c2o1.
What is the InChIKey of 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one?
The InChIKey is BWQYIZBOVSWIOF-NHTRZOJKSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-3-4-5-12(11(2)22)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)13-6-7-23-10-17(13)27/h4-5,8-9,13,17,23-25,27H,3,6-7,10H2,1-2H3/b5-4-,12-11-.
What are the key properties of 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one?
2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one has a molecular weight of 405.88 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one is sourced from PubChem (CID 142220758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).