(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid

C16H19NO3 — CID 16769201

IUPAC(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2c(c1)OCC(/C=C/C(=O)O)=C2
InChIInChI=1S/C16H19NO3/c1-3-17(4-2)14-7-6-13-9-12(5-8-16(18)19)11-20-15(13)10-14/h5-10H,3-4,11H2,1-2H3,(H,18,19)/b8-5+
InChIKeyPIZOXEDLBXAMPN-VMPITWQZSA-N
MW273.33 g/mol
LogP2.95
Rot. Bonds5

About (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid

(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid (PubChem CID 16769201) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid
PubChem CID16769201
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2c(c1)OCC(/C=C/C(=O)O)=C2
InChIInChI=1S/C16H19NO3/c1-3-17(4-2)14-7-6-13-9-12(5-8-16(18)19)11-20-15(13)10-14/h5-10H,3-4,11H2,1-2H3,(H,18,19)/b8-5+
InChIKeyPIZOXEDLBXAMPN-VMPITWQZSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid (CID 16769201) is (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid is CCN(CC)c1ccc2c(c1)OCC(/C=C/C(=O)O)=C2.
What is the InChIKey of (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid?
The InChIKey is PIZOXEDLBXAMPN-VMPITWQZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-17(4-2)14-7-6-13-9-12(5-8-16(18)19)11-20-15(13)10-14/h5-10H,3-4,11H2,1-2H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid?
(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 16769201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).