6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile

C18H10ClNO3 — CID 52918226

IUPAC6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(O)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H10ClNO3/c19-12-4-8-17-15(9-12)14(16(10-20)18(22)23-17)7-3-11-1-5-13(21)6-2-11/h1-9,21H/b7-3+
InChIKeyOVBXWRRFTQYXQT-XVNBXDOJSA-N
MW323.74 g/mol
LogP4.19
Rot. Bonds2

About 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile

6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 52918226) has the molecular formula C18H10ClNO3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID52918226
Molecular FormulaC18H10ClNO3
Molecular Weight323.74 g/mol
Exact Mass323.03
IUPAC Name6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(O)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H10ClNO3/c19-12-4-8-17-15(9-12)14(16(10-20)18(22)23-17)7-3-11-1-5-13(21)6-2-11/h1-9,21H/b7-3+
InChIKeyOVBXWRRFTQYXQT-XVNBXDOJSA-N
XLogP4.19
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 52918226) is 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile is N#Cc1c(/C=C/c2ccc(O)cc2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is OVBXWRRFTQYXQT-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H10ClNO3/c19-12-4-8-17-15(9-12)14(16(10-20)18(22)23-17)7-3-11-1-5-13(21)6-2-11/h1-9,21H/b7-3+.
What are the key properties of 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 323.74 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 52918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).