1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid

C16H16ClNO3 — CID 67181175

IUPAC1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(C#Cc1ccc(Cl)cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H16ClNO3/c17-13-7-4-12(5-8-13)6-9-14(19)18-16(15(20)21)10-2-1-3-11-16/h4-5,7-8H,1-3,10-11H2,(H,18,19)(H,20,21)
InChIKeyFLQDTRSQNIMCDI-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.60
Rot. Bonds2

About 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid

1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid (PubChem CID 67181175) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid
PubChem CID67181175
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(C#Cc1ccc(Cl)cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H16ClNO3/c17-13-7-4-12(5-8-13)6-9-14(19)18-16(15(20)21)10-2-1-3-11-16/h4-5,7-8H,1-3,10-11H2,(H,18,19)(H,20,21)
InChIKeyFLQDTRSQNIMCDI-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid (CID 67181175) is 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid is O=C(C#Cc1ccc(Cl)cc1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FLQDTRSQNIMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-13-7-4-12(5-8-13)6-9-14(19)18-16(15(20)21)10-2-1-3-11-16/h4-5,7-8H,1-3,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid?
1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 305.76 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-ynoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).