ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate

C16H22ClNO3 — CID 23047741

IUPACethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C16H22ClNO3/c1-2-21-16(20)14(15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h8-11,14H,2-7H2,1H3,(H2,18,19)
InChIKeyURSGZOQJIMSCQM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.11
Rot. Bonds9

About ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate

ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate (PubChem CID 23047741) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
PubChem CID23047741
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C16H22ClNO3/c1-2-21-16(20)14(15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h8-11,14H,2-7H2,1H3,(H2,18,19)
InChIKeyURSGZOQJIMSCQM-UHFFFAOYSA-N
XLogP3.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937361
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 2-carbamoylhexanoate
CID 13444608
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
CID 23047898
ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
CID 14182536
diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
CID 139937367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate?
The IUPAC name of ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate (CID 23047741) is ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate.
What is the SMILES notation for ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate?
The canonical SMILES for ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate is CCOC(=O)C(CCCCCc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate?
The InChIKey is URSGZOQJIMSCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-21-16(20)14(15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h8-11,14H,2-7H2,1H3,(H2,18,19).
What are the key properties of ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate?
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate has a molecular weight of 311.81 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate is sourced from PubChem (CID 23047741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).