(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one

C23H29NO3 — CID 102426316

IUPAC(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
SMILESCCCOc1ccc(N/C=C/C(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-4-16-26-21-12-8-20(9-13-21)24-15-14-23(25)19-6-10-22(11-7-19)27-17-18(3)5-2/h6-15,18,24H,4-5,16-17H2,1-3H3/b15-14+/t18-/m0/s1
InChIKeyDHWJCYIOJLCUDA-JJJPLKNQSA-N
MW367.49 g/mol
LogP5.71
Rot. Bonds11

About (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one

(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one (PubChem CID 102426316) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
PubChem CID102426316
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
SMILESCCCOc1ccc(N/C=C/C(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-4-16-26-21-12-8-20(9-13-21)24-15-14-23(25)19-6-10-22(11-7-19)27-17-18(3)5-2/h6-15,18,24H,4-5,16-17H2,1-3H3/b15-14+/t18-/m0/s1
InChIKeyDHWJCYIOJLCUDA-JJJPLKNQSA-N
XLogP5.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.71
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

(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
CID 88917724
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
(E)-3-(dimethylamino)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 20764033
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one (CID 102426316) is (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one is CCCOc1ccc(N/C=C/C(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one?
The InChIKey is DHWJCYIOJLCUDA-JJJPLKNQSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-16-26-21-12-8-20(9-13-21)24-15-14-23(25)19-6-10-22(11-7-19)27-17-18(3)5-2/h6-15,18,24H,4-5,16-17H2,1-3H3/b15-14+/t18-/m0/s1.
What are the key properties of (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one?
(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 102426316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).