3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one

C18H13ClO3 — CID 164617695

IUPAC3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C18H13ClO3/c1-21-15-8-9-16-17(10-15)22-11-13(18(16)20)5-2-12-3-6-14(19)7-4-12/h2-11H,1H3/b5-2+
InChIKeyDLSDTGKBXANRIC-GORDUTHDSA-N
MW312.75 g/mol
LogP4.63
Rot. Bonds3

About 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one

3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one (PubChem CID 164617695) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one.

Molecular Properties

Compound Name3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one
PubChem CID164617695
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C18H13ClO3/c1-21-15-8-9-16-17(10-15)22-11-13(18(16)20)5-2-12-3-6-14(19)7-4-12/h2-11H,1H3/b5-2+
InChIKeyDLSDTGKBXANRIC-GORDUTHDSA-N
XLogP4.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 5280961
CID 5280961
CID 4632
CID 4632
CID 5280378
CID 5280378
CID 5281708
CID 5281708
CID 3747
CID 3747
CID 5280373
CID 5280373
CID 5281804
CID 5281804
CID 88881
CID 88881
CID 5376891
CID 5376891
CID 6063342
CID 6063342
CID 5377381
CID 5377381
CID 3764
CID 3764

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one?
The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one (CID 164617695) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one.
What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one?
The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one is COc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1.
What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one?
The InChIKey is DLSDTGKBXANRIC-GORDUTHDSA-N. The full InChI is InChI=1S/C18H13ClO3/c1-21-15-8-9-16-17(10-15)22-11-13(18(16)20)5-2-12-3-6-14(19)7-4-12/h2-11H,1H3/b5-2+.
What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one?
3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one has a molecular weight of 312.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-chlorophenyl)ethenyl]-7-methoxychromen-4-one is sourced from PubChem (CID 164617695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).