3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal

C29H35NO4 — CID 173253783

IUPAC3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal
SMILESCC(C)(CCN1CCCC1C(=O)CCC=Cc1ccc(OCc2ccccc2)cc1)C(=O)C=O
InChIInChI=1S/C29H35NO4/c1-29(2,28(33)21-31)18-20-30-19-8-12-26(30)27(32)13-7-6-9-23-14-16-25(17-15-23)34-22-24-10-4-3-5-11-24/h3-6,9-11,14-17,21,26H,7-8,12-13,18-20,22H2,1-2H3
InChIKeyBCIVXUXJUPYCQP-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.28
Rot. Bonds13

About 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal

3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal (PubChem CID 173253783) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal
PubChem CID173253783
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal
SMILESCC(C)(CCN1CCCC1C(=O)CCC=Cc1ccc(OCc2ccccc2)cc1)C(=O)C=O
InChIInChI=1S/C29H35NO4/c1-29(2,28(33)21-31)18-20-30-19-8-12-26(30)27(32)13-7-6-9-23-14-16-25(17-15-23)34-22-24-10-4-3-5-11-24/h3-6,9-11,14-17,21,26H,7-8,12-13,18-20,22H2,1-2H3
InChIKeyBCIVXUXJUPYCQP-UHFFFAOYSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122125092
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal?
The IUPAC name of 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal (CID 173253783) is 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal.
What is the SMILES notation for 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal?
The canonical SMILES for 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal is CC(C)(CCN1CCCC1C(=O)CCC=Cc1ccc(OCc2ccccc2)cc1)C(=O)C=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal?
The InChIKey is BCIVXUXJUPYCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-29(2,28(33)21-31)18-20-30-19-8-12-26(30)27(32)13-7-6-9-23-14-16-25(17-15-23)34-22-24-10-4-3-5-11-24/h3-6,9-11,14-17,21,26H,7-8,12-13,18-20,22H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal?
3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal has a molecular weight of 461.60 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal is sourced from PubChem (CID 173253783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).