7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one

C25H24N2O3 — CID 118420708

IUPAC7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
SMILESC#CCN1c2ccccc2OC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C25H24N2O3/c1-4-15-27-21-9-7-8-10-22(21)29-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-23(18)30-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+
InChIKeyDRLKVMULXNYRKN-WYMLVPIESA-N
MW400.48 g/mol
LogP4.51
Rot. Bonds6

About 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one

7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one (PubChem CID 118420708) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
PubChem CID118420708
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
SMILESC#CCN1c2ccccc2OC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C25H24N2O3/c1-4-15-27-21-9-7-8-10-22(21)29-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-23(18)30-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+
InChIKeyDRLKVMULXNYRKN-WYMLVPIESA-N
XLogP4.51
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-3-[(E)-2-(3-methyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
CID 154160475
7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzothiazol-2-yl)ethenyl]chromen-2-one
CID 154623432
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
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(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762
3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
CID 102456950
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one (CID 118420708) is 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one is C#CCN1c2ccccc2OC1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one?
The InChIKey is DRLKVMULXNYRKN-WYMLVPIESA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-15-27-21-9-7-8-10-22(21)29-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-23(18)30-25(19)28/h1,7-14,16-17,24H,5-6,15H2,2-3H3/b14-12+.
What are the key properties of 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one?
7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 118420708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).