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

C24H29NO5 — CID 67579579

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-4-25(5-2)23(26)15-18(3)20-11-12-21(22(16-20)30-17-24(27)28)29-14-13-19-9-7-6-8-10-19/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,27,28)/b18-15+
InChIKeyKDMFOXSWJCHZMT-OBGWFSINSA-N
MW411.50 g/mol
LogP4.04
Rot. Bonds11

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

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid (PubChem CID 67579579) 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-(2-phenylethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
PubChem CID67579579
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-4-25(5-2)23(26)15-18(3)20-11-12-21(22(16-20)30-17-24(27)28)29-14-13-19-9-7-6-8-10-19/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,27,28)/b18-15+
InChIKeyKDMFOXSWJCHZMT-OBGWFSINSA-N
XLogP4.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.04
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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Related Compounds

2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
3-[4-[(2,6-difluorophenyl)methoxy]-3-(3-oxopropoxy)phenyl]-N,N-diethylbut-2-enamide
CID 54299474
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
CID 86757415
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid
CID 70244775
2-[2-ethoxy-4-[ethyl(phenyl)carbamoyl]phenoxy]acetic acid
CID 119179131

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid (CID 67579579) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCCc2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid?
The InChIKey is KDMFOXSWJCHZMT-OBGWFSINSA-N. The full InChI is InChI=1S/C24H29NO5/c1-4-25(5-2)23(26)15-18(3)20-11-12-21(22(16-20)30-17-24(27)28)29-14-13-19-9-7-6-8-10-19/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,27,28)/b18-15+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 4.04, 11 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-(2-phenylethoxy)phenoxy]acetic acid is sourced from PubChem (CID 67579579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).