1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea

C18H18Cl2N2O2 — CID 11675001

IUPAC1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea
SMILESCC1(C)CC(NC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18Cl2N2O2/c1-18(2)10-15(14-9-12(20)5-8-16(14)24-18)22-17(23)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,23)
InChIKeyXCNTZWMMYVKZPH-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.42
Rot. Bonds2

About 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea

1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea (PubChem CID 11675001) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea
PubChem CID11675001
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea
SMILESCC1(C)CC(NC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18Cl2N2O2/c1-18(2)10-15(14-9-12(20)5-8-16(14)24-18)22-17(23)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,23)
InChIKeyXCNTZWMMYVKZPH-UHFFFAOYSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea (CID 11675001) is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea is CC1(C)CC(NC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea?
The InChIKey is XCNTZWMMYVKZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-18(2)10-15(14-9-12(20)5-8-16(14)24-18)22-17(23)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea?
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea has a molecular weight of 365.26 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11675001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).