2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid

C23H27NO5 — CID 10786984

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C23H27NO5/c1-4-24(5-2)22(25)13-17(3)19-11-12-20(21(14-19)29-16-23(26)27)28-15-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3,(H,26,27)/b17-13+
InChIKeyPCEMFRKVINDCHQ-GHRIWEEISA-N
MW397.47 g/mol
LogP4.00
Rot. Bonds10

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

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid (PubChem CID 10786984) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid
PubChem CID10786984
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C23H27NO5/c1-4-24(5-2)22(25)13-17(3)19-11-12-20(21(14-19)29-16-23(26)27)28-15-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3,(H,26,27)/b17-13+
InChIKeyPCEMFRKVINDCHQ-GHRIWEEISA-N
XLogP4.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.00
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-phenylmethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid (CID 10786984) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid?
The InChIKey is PCEMFRKVINDCHQ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-24(5-2)22(25)13-17(3)19-11-12-20(21(14-19)29-16-23(26)27)28-15-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3,(H,26,27)/b17-13+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid has a molecular weight of 397.47 g/mol, XLogP of 4.00, 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-phenylmethoxyphenoxy]acetic acid is sourced from PubChem (CID 10786984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).