[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate

C24H26ClNO7 — CID 142354983

IUPAC[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate
SMILESC=C/C=C(\C(=C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3OC(=O)OCC)c2o1
InChIInChI=1S/C24H26ClNO7/c1-5-7-14(13(3)25)19-11-18(29)22-17(28)10-16(27)21(23(22)32-19)15-8-9-26(4)12-20(15)33-24(30)31-6-2/h5,7,10-11,15,20,27-28H,1,3,6,8-9,12H2,2,4H3/b14-7+
InChIKeyLNYIMFJTQVZVRH-VGOFMYFVSA-N
MW475.93 g/mol
LogP4.49
Rot. Bonds6

About [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate

[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate (PubChem CID 142354983) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate
PubChem CID142354983
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate
SMILESC=C/C=C(\C(=C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3OC(=O)OCC)c2o1
InChIInChI=1S/C24H26ClNO7/c1-5-7-14(13(3)25)19-11-18(29)22-17(28)10-16(27)21(23(22)32-19)15-8-9-26(4)12-20(15)33-24(30)31-6-2/h5,7,10-11,15,20,27-28H,1,3,6,8-9,12H2,2,4H3/b14-7+
InChIKeyLNYIMFJTQVZVRH-VGOFMYFVSA-N
XLogP4.49
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate?
The IUPAC name of [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate (CID 142354983) is [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate.
What is the SMILES notation for [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate?
The canonical SMILES for [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate is C=C/C=C(\C(=C)Cl)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3OC(=O)OCC)c2o1.
What is the InChIKey of [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate?
The InChIKey is LNYIMFJTQVZVRH-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H26ClNO7/c1-5-7-14(13(3)25)19-11-18(29)22-17(28)10-16(27)21(23(22)32-19)15-8-9-26(4)12-20(15)33-24(30)31-6-2/h5,7,10-11,15,20,27-28H,1,3,6,8-9,12H2,2,4H3/b14-7+.
What are the key properties of [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate?
[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate has a molecular weight of 475.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate is sourced from PubChem (CID 142354983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).