methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid

C23H27NO5 — CID 141293840

IUPACmethyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
SMILESCN(CCCc1ccc(C(=O)c2ccc(OC3CCCCO3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-24(23(26)27)15-4-5-17-7-9-18(10-8-17)22(25)19-11-13-20(14-12-19)29-21-6-2-3-16-28-21/h7-14,21H,2-6,15-16H2,1H3,(H,26,27)
InChIKeyVGQOHKZPQXIOCJ-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.37
Rot. Bonds8

About methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid

methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid (PubChem CID 141293840) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
PubChem CID141293840
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
SMILESCN(CCCc1ccc(C(=O)c2ccc(OC3CCCCO3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-24(23(26)27)15-4-5-17-7-9-18(10-8-17)22(25)19-11-13-20(14-12-19)29-21-6-2-3-16-28-21/h7-14,21H,2-6,15-16H2,1H3,(H,26,27)
InChIKeyVGQOHKZPQXIOCJ-UHFFFAOYSA-N
XLogP4.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
CID 176801859
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
CID 139657653
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid?
The IUPAC name of methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid (CID 141293840) is methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid.
What is the SMILES notation for methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid?
The canonical SMILES for methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid is CN(CCCc1ccc(C(=O)c2ccc(OC3CCCCO3)cc2)cc1)C(=O)O.
What is the InChIKey of methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid?
The InChIKey is VGQOHKZPQXIOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-24(23(26)27)15-4-5-17-7-9-18(10-8-17)22(25)19-11-13-20(14-12-19)29-21-6-2-3-16-28-21/h7-14,21H,2-6,15-16H2,1H3,(H,26,27).
What are the key properties of methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid?
methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid has a molecular weight of 397.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid is sourced from PubChem (CID 141293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).