[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone

C26H29NO3 — CID 127048697

IUPAC[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1
InChIInChI=1S/C26H29NO3/c28-25(21-9-2-1-3-10-21)24-13-7-11-22(26(24)29)18-20-8-6-12-23(19-20)30-17-16-27-14-4-5-15-27/h1-3,6,8-10,12,18-19,29H,4-5,7,11,13-17H2/b22-18+
InChIKeyJKJDJUCPGVEQHN-RELWKKBWSA-N
MW403.52 g/mol
LogP5.42
Rot. Bonds7

About [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone

[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone (PubChem CID 127048697) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone
PubChem CID127048697
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1
InChIInChI=1S/C26H29NO3/c28-25(21-9-2-1-3-10-21)24-13-7-11-22(26(24)29)18-20-8-6-12-23(19-20)30-17-16-27-14-4-5-15-27/h1-3,6,8-10,12,18-19,29H,4-5,7,11,13-17H2/b22-18+
InChIKeyJKJDJUCPGVEQHN-RELWKKBWSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone (CID 127048697) is [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone?
The InChIKey is JKJDJUCPGVEQHN-RELWKKBWSA-N. The full InChI is InChI=1S/C26H29NO3/c28-25(21-9-2-1-3-10-21)24-13-7-11-22(26(24)29)18-20-8-6-12-23(19-20)30-17-16-27-14-4-5-15-27/h1-3,6,8-10,12,18-19,29H,4-5,7,11,13-17H2/b22-18+.
What are the key properties of [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone?
[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone has a molecular weight of 403.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127048697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).