(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid

C25H25NO4 — CID 14902974

IUPAC(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid
SMILESCOc1ccc(N[C@H](/C(C)=C/c2ccccc2)[C@@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-18(17-19-9-5-3-6-10-19)23(26-20-13-15-21(29-2)16-14-20)24(25(27)28)30-22-11-7-4-8-12-22/h3-17,23-24,26H,1-2H3,(H,27,28)/b18-17+/t23-,24-/m1/s1
InChIKeyHNHSVVASRJETLY-BEZSILKHSA-N
MW403.48 g/mol
LogP5.11
Rot. Bonds9

About (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid

(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid (PubChem CID 14902974) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid
PubChem CID14902974
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid
SMILESCOc1ccc(N[C@H](/C(C)=C/c2ccccc2)[C@@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-18(17-19-9-5-3-6-10-19)23(26-20-13-15-21(29-2)16-14-20)24(25(27)28)30-22-11-7-4-8-12-22/h3-17,23-24,26H,1-2H3,(H,27,28)/b18-17+/t23-,24-/m1/s1
InChIKeyHNHSVVASRJETLY-BEZSILKHSA-N
XLogP5.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 15011210
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
1-(4-methoxyanilino)-1-phenoxypropan-2-ol
CID 135372336
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
(E)-2-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylprop-2-enamide
CID 34033287
N-acetyl-3-(4-methoxyanilino)-2-phenylbutanamide
CID 10829990
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid (CID 14902974) is (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid is COc1ccc(N[C@H](/C(C)=C/c2ccccc2)[C@@H](Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid?
The InChIKey is HNHSVVASRJETLY-BEZSILKHSA-N. The full InChI is InChI=1S/C25H25NO4/c1-18(17-19-9-5-3-6-10-19)23(26-20-13-15-21(29-2)16-14-20)24(25(27)28)30-22-11-7-4-8-12-22/h3-17,23-24,26H,1-2H3,(H,27,28)/b18-17+/t23-,24-/m1/s1.
What are the key properties of (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid?
(E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid has a molecular weight of 403.48 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-3-(4-methoxyanilino)-4-methyl-2-phenoxy-5-phenylpent-4-enoic acid is sourced from PubChem (CID 14902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).