1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid

C16H18ClNO3 — CID 81422823

IUPAC1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cccc(Cl)c3o2)CCCCCC1
InChIInChI=1S/C16H18ClNO3/c17-11-6-5-7-12-14(11)21-13(18-12)10-16(15(19)20)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20)
InChIKeyUEWZBJNQNWERCH-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.45
Rot. Bonds3

About 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid

1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81422823) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81422823
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cccc(Cl)c3o2)CCCCCC1
InChIInChI=1S/C16H18ClNO3/c17-11-6-5-7-12-14(11)21-13(18-12)10-16(15(19)20)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20)
InChIKeyUEWZBJNQNWERCH-UHFFFAOYSA-N
XLogP4.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid (CID 81422823) is 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc3cccc(Cl)c3o2)CCCCCC1.
What is the InChIKey of 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is UEWZBJNQNWERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-11-6-5-7-12-14(11)21-13(18-12)10-16(15(19)20)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20).
What are the key properties of 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81422823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).