4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one

C26H30N2O3 — CID 54079008

IUPAC4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc(C=CC(=O)c2c(N(CC)CC)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-5-27(6-2)20-16-13-19(14-17-20)15-18-22(29)24-25(28(7-3)8-4)21-11-9-10-12-23(21)31-26(24)30/h9-18H,5-8H2,1-4H3
InChIKeyMLSYHRZXONJHGQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.38
Rot. Bonds9

About 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one

4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 54079008) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID54079008
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc(C=CC(=O)c2c(N(CC)CC)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-5-27(6-2)20-16-13-19(14-17-20)15-18-22(29)24-25(28(7-3)8-4)21-11-9-10-12-23(21)31-26(24)30/h9-18H,5-8H2,1-4H3
InChIKeyMLSYHRZXONJHGQ-UHFFFAOYSA-N
XLogP5.38
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one (CID 54079008) is 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one is CCN(CC)c1ccc(C=CC(=O)c2c(N(CC)CC)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is MLSYHRZXONJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-5-27(6-2)20-16-13-19(14-17-20)15-18-22(29)24-25(28(7-3)8-4)21-11-9-10-12-23(21)31-26(24)30/h9-18H,5-8H2,1-4H3.
What are the key properties of 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one?
4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 418.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 54079008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).