3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea

C27H27N3O6 — CID 27871428

IUPAC3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H27N3O6/c1-34-21-10-4-18(5-11-21)17-29(27(33)28-19-6-12-22(35-2)13-7-19)24-16-25(31)30(26(24)32)20-8-14-23(36-3)15-9-20/h4-15,24H,16-17H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyJQUJAFFDVYKGQT-DEOSSOPVSA-N
MW489.53 g/mol
LogP4.08
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea

3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 27871428) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
PubChem CID27871428
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H27N3O6/c1-34-21-10-4-18(5-11-21)17-29(27(33)28-19-6-12-22(35-2)13-7-19)24-16-25(31)30(26(24)32)20-8-14-23(36-3)15-9-20/h4-15,24H,16-17H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyJQUJAFFDVYKGQT-DEOSSOPVSA-N
XLogP4.08
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 4545161
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
CID 4637024
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-4-methoxybenzamide
CID 23972483
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
CID 2958421
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 4038274
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea (CID 27871428) is 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea is COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is JQUJAFFDVYKGQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-34-21-10-4-18(5-11-21)17-29(27(33)28-19-6-12-22(35-2)13-7-19)24-16-25(31)30(26(24)32)20-8-14-23(36-3)15-9-20/h4-15,24H,16-17H2,1-3H3,(H,28,33)/t24-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea?
3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 489.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 27871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).