3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde

C30H33NO3 — CID 163783777

IUPAC3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(C=O)c3C)c2C)c(C)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C30H33NO3/c1-20-15-26(17-31-14-13-27(33)18-31)30(34-4)16-24(20)12-11-23-7-5-9-28(21(23)2)29-10-6-8-25(19-32)22(29)3/h5-12,15-16,19,27,33H,13-14,17-18H2,1-4H3/b12-11+/t27-/m1/s1
InChIKeyUWGVXTRBSNXXBI-ZPIZUECNSA-N
MW455.60 g/mol
LogP5.84
Rot. Bonds7

About 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde

3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde (PubChem CID 163783777) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde
PubChem CID163783777
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(C=O)c3C)c2C)c(C)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C30H33NO3/c1-20-15-26(17-31-14-13-27(33)18-31)30(34-4)16-24(20)12-11-23-7-5-9-28(21(23)2)29-10-6-8-25(19-32)22(29)3/h5-12,15-16,19,27,33H,13-14,17-18H2,1-4H3/b12-11+/t27-/m1/s1
InChIKeyUWGVXTRBSNXXBI-ZPIZUECNSA-N
XLogP5.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
CID 163783780
(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
CID 175877819
(3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163432618
methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 155308548
(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155308540
1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 166891873
(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163459313
(3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163410745
(3R)-1-[[4-[(E)-2-[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-fluorophenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163979519
[(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
CID 163719171
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde?
The IUPAC name of 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde (CID 163783777) is 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde is COc1cc(/C=C/c2cccc(-c3cccc(C=O)c3C)c2C)c(C)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde?
The InChIKey is UWGVXTRBSNXXBI-ZPIZUECNSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-15-26(17-31-14-13-27(33)18-31)30(34-4)16-24(20)12-11-23-7-5-9-28(21(23)2)29-10-6-8-25(19-32)22(29)3/h5-12,15-16,19,27,33H,13-14,17-18H2,1-4H3/b12-11+/t27-/m1/s1.
What are the key properties of 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde?
3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde has a molecular weight of 455.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylbenzaldehyde is sourced from PubChem (CID 163783777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).