2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid

C24H29NO5 — CID 10597743

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-5-25(6-2)23(26)14-17(3)20-12-13-21(22(15-20)29-16-24(27)28)30-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/b17-14+
InChIKeyQRYFCBVHXLXWQL-SAPNQHFASA-N
MW411.50 g/mol
LogP4.56
Rot. Bonds10

About 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid (PubChem CID 10597743) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid
PubChem CID10597743
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-5-25(6-2)23(26)14-17(3)20-12-13-21(22(15-20)29-16-24(27)28)30-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/b17-14+
InChIKeyQRYFCBVHXLXWQL-SAPNQHFASA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid (CID 10597743) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid?
The InChIKey is QRYFCBVHXLXWQL-SAPNQHFASA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-25(6-2)23(26)14-17(3)20-12-13-21(22(15-20)29-16-24(27)28)30-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/b17-14+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid is sourced from PubChem (CID 10597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).