1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid

C32H32Cl2N2O4 — CID 143272371

IUPAC1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid
SMILESNC(=O)N(CCc1ccc(-c2ccccc2)cc1)Cc1ccc(Cl)c(Cl)c1.O=C(O)CCOCc1ccccc1
InChIInChI=1S/C22H20Cl2N2O.C10H12O3/c23-20-11-8-17(14-21(20)24)15-26(22(25)27)13-12-16-6-9-19(10-7-16)18-4-2-1-3-5-18;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-11,14H,12-13,15H2,(H2,25,27);1-5H,6-8H2,(H,11,12)
InChIKeyUKQQJDVQPRPOAT-UHFFFAOYSA-N
MW579.52 g/mol
LogP7.46
Rot. Bonds11

About 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid

1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid (PubChem CID 143272371) has the molecular formula C32H32Cl2N2O4 and a molecular weight of 579.52 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid
PubChem CID143272371
Molecular FormulaC32H32Cl2N2O4
Molecular Weight579.52 g/mol
Exact Mass578.17
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid
SMILESNC(=O)N(CCc1ccc(-c2ccccc2)cc1)Cc1ccc(Cl)c(Cl)c1.O=C(O)CCOCc1ccccc1
InChIInChI=1S/C22H20Cl2N2O.C10H12O3/c23-20-11-8-17(14-21(20)24)15-26(22(25)27)13-12-16-6-9-19(10-7-16)18-4-2-1-3-5-18;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-11,14H,12-13,15H2,(H2,25,27);1-5H,6-8H2,(H,11,12)
InChIKeyUKQQJDVQPRPOAT-UHFFFAOYSA-N
XLogP7.46
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid (CID 143272371) is 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid is NC(=O)N(CCc1ccc(-c2ccccc2)cc1)Cc1ccc(Cl)c(Cl)c1.O=C(O)CCOCc1ccccc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid?
The InChIKey is UKQQJDVQPRPOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O.C10H12O3/c23-20-11-8-17(14-21(20)24)15-26(22(25)27)13-12-16-6-9-19(10-7-16)18-4-2-1-3-5-18;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-11,14H,12-13,15H2,(H2,25,27);1-5H,6-8H2,(H,11,12).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid?
1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid has a molecular weight of 579.52 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid is sourced from PubChem (CID 143272371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).