7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne

C21H18O3 — CID 167498907

IUPAC7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne
SMILESC#CC.Cc1ccccc1-c1cc(=O)oc2cc(/C=C/O)ccc12
InChIInChI=1S/C18H14O3.C3H4/c1-12-4-2-3-5-14(12)16-11-18(20)21-17-10-13(8-9-19)6-7-15(16)17;1-3-2/h2-11,19H,1H3;1H,2H3/b9-8+;
InChIKeyLFQIDXMQIXMMAJ-HRNDJLQDSA-N
MW318.37 g/mol
LogP4.94
Rot. Bonds2

About 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne

7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne (PubChem CID 167498907) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne.

Molecular Properties

Compound Name7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne
PubChem CID167498907
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne
SMILESC#CC.Cc1ccccc1-c1cc(=O)oc2cc(/C=C/O)ccc12
InChIInChI=1S/C18H14O3.C3H4/c1-12-4-2-3-5-14(12)16-11-18(20)21-17-10-13(8-9-19)6-7-15(16)17;1-3-2/h2-11,19H,1H3;1H,2H3/b9-8+;
InChIKeyLFQIDXMQIXMMAJ-HRNDJLQDSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
CID 167499207
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one;formamide
CID 167499260
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
CID 175853041
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne?
The IUPAC name of 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne (CID 167498907) is 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne.
What is the SMILES notation for 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne?
The canonical SMILES for 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne is C#CC.Cc1ccccc1-c1cc(=O)oc2cc(/C=C/O)ccc12.
What is the InChIKey of 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne?
The InChIKey is LFQIDXMQIXMMAJ-HRNDJLQDSA-N. The full InChI is InChI=1S/C18H14O3.C3H4/c1-12-4-2-3-5-14(12)16-11-18(20)21-17-10-13(8-9-19)6-7-15(16)17;1-3-2/h2-11,19H,1H3;1H,2H3/b9-8+;.
What are the key properties of 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne?
7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne has a molecular weight of 318.37 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne is sourced from PubChem (CID 167498907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).