7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid

C19H27NO5 — CID 119227603

IUPAC7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C19H27NO5/c21-18(22)5-3-1-2-4-12-20-19(23)15-6-8-16(9-7-15)25-17-10-13-24-14-11-17/h6-9,17H,1-5,10-14H2,(H,20,23)(H,21,22)
InChIKeyVWRDUEMISDSOFC-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.01
Rot. Bonds10

About 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid

7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid (PubChem CID 119227603) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
PubChem CID119227603
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C19H27NO5/c21-18(22)5-3-1-2-4-12-20-19(23)15-6-8-16(9-7-15)25-17-10-13-24-14-11-17/h6-9,17H,1-5,10-14H2,(H,20,23)(H,21,22)
InChIKeyVWRDUEMISDSOFC-UHFFFAOYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 30921211
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid?
The IUPAC name of 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid (CID 119227603) is 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid?
The InChIKey is VWRDUEMISDSOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c21-18(22)5-3-1-2-4-12-20-19(23)15-6-8-16(9-7-15)25-17-10-13-24-14-11-17/h6-9,17H,1-5,10-14H2,(H,20,23)(H,21,22).
What are the key properties of 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid?
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid is sourced from PubChem (CID 119227603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).