1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

C20H20ClN3O3 — CID 35397147

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)Nc2ccc(C)cc2Cl)c(=O)oc2ccccc12
InChIInChI=1S/C20H20ClN3O3/c1-3-10-22-17-13-6-4-5-7-16(13)27-19(25)18(17)24-20(26)23-15-9-8-12(2)11-14(15)21/h4-9,11,22H,3,10H2,1-2H3,(H2,23,24,26)
InChIKeyVMOZGGTXXTXDKJ-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.22
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (PubChem CID 35397147) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
PubChem CID35397147
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)Nc2ccc(C)cc2Cl)c(=O)oc2ccccc12
InChIInChI=1S/C20H20ClN3O3/c1-3-10-22-17-13-6-4-5-7-16(13)27-19(25)18(17)24-20(26)23-15-9-8-12(2)11-14(15)21/h4-9,11,22H,3,10H2,1-2H3,(H2,23,24,26)
InChIKeyVMOZGGTXXTXDKJ-UHFFFAOYSA-N
XLogP5.22
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (CID 35397147) is 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is CCCNc1c(NC(=O)Nc2ccc(C)cc2Cl)c(=O)oc2ccccc12.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The InChIKey is VMOZGGTXXTXDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-3-10-22-17-13-6-4-5-7-16(13)27-19(25)18(17)24-20(26)23-15-9-8-12(2)11-14(15)21/h4-9,11,22H,3,10H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea has a molecular weight of 385.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is sourced from PubChem (CID 35397147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).