1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

C25H25ClN2O3 — CID 10433189

IUPAC1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H25ClN2O3/c1-25(2)30-16-22(23(31-25)17-9-4-3-5-10-17)28-24(29)27-21-14-7-6-13-20(21)18-11-8-12-19(26)15-18/h3-15,22-23H,16H2,1-2H3,(H2,27,28,29)/t22-,23-/m0/s1
InChIKeyPZNPRLYMERPEMZ-GOTSBHOMSA-N
MW436.94 g/mol
LogP6.02
Rot. Bonds4

About 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10433189) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10433189
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H25ClN2O3/c1-25(2)30-16-22(23(31-25)17-9-4-3-5-10-17)28-24(29)27-21-14-7-6-13-20(21)18-11-8-12-19(26)15-18/h3-15,22-23H,16H2,1-2H3,(H2,27,28,29)/t22-,23-/m0/s1
InChIKeyPZNPRLYMERPEMZ-GOTSBHOMSA-N
XLogP6.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10433189) is 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is PZNPRLYMERPEMZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-25(2)30-16-22(23(31-25)17-9-4-3-5-10-17)28-24(29)27-21-14-7-6-13-20(21)18-11-8-12-19(26)15-18/h3-15,22-23H,16H2,1-2H3,(H2,27,28,29)/t22-,23-/m0/s1.
What are the key properties of 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 436.94 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10433189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).