(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid

C33H33N3O4 — CID 167005550

IUPAC(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(CN2CCOC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C33H33N3O4/c1-24-19-28(22-36-16-18-39-23-31(36)33(37)38)32(40-17-7-3-6-15-34)20-27(24)14-13-26-11-8-12-29(30(26)21-35)25-9-4-2-5-10-25/h2,4-5,8-14,19-20,31H,3,6-7,16-18,22-23H2,1H3,(H,37,38)/b14-13+/t31-/m0/s1
InChIKeyBNELSXAYTLHUFN-WQEHWUEJSA-N
MW535.64 g/mol
LogP6.06
Rot. Bonds11

About (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid

(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 167005550) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
PubChem CID167005550
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1cc(CN2CCOC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C33H33N3O4/c1-24-19-28(22-36-16-18-39-23-31(36)33(37)38)32(40-17-7-3-6-15-34)20-27(24)14-13-26-11-8-12-29(30(26)21-35)25-9-4-2-5-10-25/h2,4-5,8-14,19-20,31H,3,6-7,16-18,22-23H2,1H3,(H,37,38)/b14-13+/t31-/m0/s1
InChIKeyBNELSXAYTLHUFN-WQEHWUEJSA-N
XLogP6.06
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
CID 170291014
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005248
(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005371
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068521
2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 167005433
(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291513

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid (CID 167005550) is (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid is Cc1cc(CN2CCOC[C@H]2C(=O)O)c(OCCCCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is BNELSXAYTLHUFN-WQEHWUEJSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-24-19-28(22-36-16-18-39-23-31(36)33(37)38)32(40-17-7-3-6-15-34)20-27(24)14-13-26-11-8-12-29(30(26)21-35)25-9-4-2-5-10-25/h2,4-5,8-14,19-20,31H,3,6-7,16-18,22-23H2,1H3,(H,37,38)/b14-13+/t31-/m0/s1.
What are the key properties of (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 167005550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).