9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

C32H45NO4 — CID 162842564

IUPAC9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide
SMILESCC(=CC=CC=CC=CC1(C)OC1C(C)C(O)C(C)=CC(C)CCc1ccccc1)C(=O)NC(C)CO
InChIInChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36)
InChIKeyNSDCZUSAJCYTGH-UHFFFAOYSA-N
MW507.72 g/mol
LogP5.47
Rot. Bonds14

About 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide (PubChem CID 162842564) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide
PubChem CID162842564
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide
SMILESCC(=CC=CC=CC=CC1(C)OC1C(C)C(O)C(C)=CC(C)CCc1ccccc1)C(=O)NC(C)CO
InChIInChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36)
InChIKeyNSDCZUSAJCYTGH-UHFFFAOYSA-N
XLogP5.47
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 6439800
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
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N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
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N-[(2S)-4-phenylbutan-2-yl]acetamide
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3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
N-cyclopentyl-N'-(4-phenylbutan-2-yl)oxamide
CID 18588529
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
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N-(4-bromobutan-2-yl)-3-phenylpropanamide
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benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
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(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide?
The IUPAC name of 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide (CID 162842564) is 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide?
The canonical SMILES for 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide is CC(=CC=CC=CC=CC1(C)OC1C(C)C(O)C(C)=CC(C)CCc1ccccc1)C(=O)NC(C)CO.
What is the InChIKey of 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide?
The InChIKey is NSDCZUSAJCYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36).
What are the key properties of 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide?
9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide has a molecular weight of 507.72 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 162842564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).