ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate

C22H27NO2 — CID 101460532

IUPACethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C22H27NO2/c1-5-18(19-11-7-16(3)8-12-19)15-21(22(24)25-6-2)23-20-13-9-17(4)10-14-20/h7-15,18,23H,5-6H2,1-4H3/b21-15-/t18-/m0/s1
InChIKeyBKWXPRMTXMGUQE-IGCAKMCNSA-N
MW337.46 g/mol
LogP5.36
Rot. Bonds7

About ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate

ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate (PubChem CID 101460532) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate
PubChem CID101460532
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nameethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@H](CC)c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C22H27NO2/c1-5-18(19-11-7-16(3)8-12-19)15-21(22(24)25-6-2)23-20-13-9-17(4)10-14-20/h7-15,18,23H,5-6H2,1-4H3/b21-15-/t18-/m0/s1
InChIKeyBKWXPRMTXMGUQE-IGCAKMCNSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,4S)-2-(4-methoxyanilino)-4-(4-nitrophenyl)hex-2-enoate
CID 101460530
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
N,2-bis(4-methylphenyl)butanamide
CID 2750915
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
ethyl N-[4-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]phenyl]carbamate
CID 9155973
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
CID 46496937
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 2-[(R)-(4-fluoroanilino)-(4-methylphenyl)methyl]prop-2-enoate
CID 118155417
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate?
The IUPAC name of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate (CID 101460532) is ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate?
The canonical SMILES for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate is CCOC(=O)/C(=C/[C@H](CC)c1ccc(C)cc1)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate?
The InChIKey is BKWXPRMTXMGUQE-IGCAKMCNSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-18(19-11-7-16(3)8-12-19)15-21(22(24)25-6-2)23-20-13-9-17(4)10-14-20/h7-15,18,23H,5-6H2,1-4H3/b21-15-/t18-/m0/s1.
What are the key properties of ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate?
ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate has a molecular weight of 337.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate is sourced from PubChem (CID 101460532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).