ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate

C16H22ClNO3 — CID 107197699

IUPACethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1OC1CCCCCC1
InChIInChI=1S/C16H22ClNO3/c1-2-20-16(19)13-9-11(18)10-14(17)15(13)21-12-7-5-3-4-6-8-12/h9-10,12H,2-8,18H2,1H3
InChIKeyMNIVVLNKTHMIHJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.20
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate

ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate (PubChem CID 107197699) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
PubChem CID107197699
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1OC1CCCCCC1
InChIInChI=1S/C16H22ClNO3/c1-2-20-16(19)13-9-11(18)10-14(17)15(13)21-12-7-5-3-4-6-8-12/h9-10,12H,2-8,18H2,1H3
InChIKeyMNIVVLNKTHMIHJ-UHFFFAOYSA-N
XLogP4.20
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
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ethyl 5-amino-2-(cyclobutylamino)benzoate
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diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
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3,5-dichloro-4-(4-methylcyclohexyl)oxyaniline
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CID 174623624

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate (CID 107197699) is ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate is CCOC(=O)c1cc(N)cc(Cl)c1OC1CCCCCC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate?
The InChIKey is MNIVVLNKTHMIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-20-16(19)13-9-11(18)10-14(17)15(13)21-12-7-5-3-4-6-8-12/h9-10,12H,2-8,18H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate?
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate has a molecular weight of 311.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate is sourced from PubChem (CID 107197699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).