1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea

C30H37N3O4 — CID 59800726

IUPAC1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)ccc([N+](=O)[O-])c2C(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H37N3O4/c1-19(2)23-10-12-24(13-11-23)32(18-22-8-14-25(37-7)15-9-22)30(34)31-29-26(20(3)4)16-17-27(33(35)36)28(29)21(5)6/h8-17,19-21H,18H2,1-7H3,(H,31,34)
InChIKeyFEQIZKYBYBYZCD-UHFFFAOYSA-N
MW503.64 g/mol
LogP8.21
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea

1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea (PubChem CID 59800726) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea
PubChem CID59800726
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)ccc([N+](=O)[O-])c2C(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H37N3O4/c1-19(2)23-10-12-24(13-11-23)32(18-22-8-14-25(37-7)15-9-22)30(34)31-29-26(20(3)4)16-17-27(33(35)36)28(29)21(5)6/h8-17,19-21H,18H2,1-7H3,(H,31,34)
InChIKeyFEQIZKYBYBYZCD-UHFFFAOYSA-N
XLogP8.21
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea
CID 12003039
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
2-(N-acetyl-4-methoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113173591
1-benzyl-1-phenyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880670
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea (CID 59800726) is 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea is COc1ccc(CN(C(=O)Nc2c(C(C)C)ccc([N+](=O)[O-])c2C(C)C)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea?
The InChIKey is FEQIZKYBYBYZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-19(2)23-10-12-24(13-11-23)32(18-22-8-14-25(37-7)15-9-22)30(34)31-29-26(20(3)4)16-17-27(33(35)36)28(29)21(5)6/h8-17,19-21H,18H2,1-7H3,(H,31,34).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea?
1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea has a molecular weight of 503.64 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[3-nitro-2,6-di(propan-2-yl)phenyl]-1-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 59800726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).