1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea

C21H19ClN2O3 — CID 47049679

IUPAC1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26)
InChIKeyANTUIJPGOJGYRE-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.95
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea

1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea (PubChem CID 47049679) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
PubChem CID47049679
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26)
InChIKeyANTUIJPGOJGYRE-UHFFFAOYSA-N
XLogP4.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea (CID 47049679) is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea is Cc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The InChIKey is ANTUIJPGOJGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea has a molecular weight of 382.85 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea is sourced from PubChem (CID 47049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).