(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one

C18H13ClO2 — CID 57399355

IUPAC(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)COc2ccc(Cl)cc21
InChIInChI=1S/C18H13ClO2/c19-15-9-10-17-16(11-15)18(20)14(12-21-17)8-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+,14-8+
InChIKeyQETABUFCHXBDNW-CUJDEGIUSA-N
MW296.75 g/mol
LogP4.55
Rot. Bonds2

About (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one

(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one (PubChem CID 57399355) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one
PubChem CID57399355
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2)COc2ccc(Cl)cc21
InChIInChI=1S/C18H13ClO2/c19-15-9-10-17-16(11-15)18(20)14(12-21-17)8-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+,14-8+
InChIKeyQETABUFCHXBDNW-CUJDEGIUSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Flavanone
CID 10251
Flavone
CID 10680
Xanthone
CID 7020
Chromanone
CID 68110
2'-Methoxyflavone
CID 146492
(3E)-2,3-Dihydro-3-(phenylmethylene)-4H-1-benzopyran-4-one
CID 6364799
6-Chloroflavone
CID 248021
3,6-Dichloro-2'-isopropyloxy-4'-methylflavone
CID 252716
4'-Chloroaurone
CID 5467625
(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
Methyl 5-chloro-2-methoxybenzoate
CID 118574
Flavanone, (-)-
CID 439652

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one?
The IUPAC name of (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one (CID 57399355) is (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one?
The canonical SMILES for (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one is O=C1/C(=C/C=C/c2ccccc2)COc2ccc(Cl)cc21.
What is the InChIKey of (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one?
The InChIKey is QETABUFCHXBDNW-CUJDEGIUSA-N. The full InChI is InChI=1S/C18H13ClO2/c19-15-9-10-17-16(11-15)18(20)14(12-21-17)8-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+,14-8+.
What are the key properties of (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one?
(3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one has a molecular weight of 296.75 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(E)-3-phenylprop-2-enylidene]chromen-4-one is sourced from PubChem (CID 57399355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).