(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate

C18H20ClNO2 — CID 60562428

IUPAC(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc(CCC(=O)OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(2)16-7-3-14(4-8-16)6-10-18(21)22-12-15-5-9-17(19)20-11-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3
InChIKeyDDNWONUFNRZVPI-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.53
Rot. Bonds6

About (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate

(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate (PubChem CID 60562428) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
PubChem CID60562428
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc(CCC(=O)OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(2)16-7-3-14(4-8-16)6-10-18(21)22-12-15-5-9-17(19)20-11-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3
InChIKeyDDNWONUFNRZVPI-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55546324
(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 30699981
ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl] N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 140543896
2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
CID 130277295
1-amino-4-(4-propan-2-ylphenyl)butan-2-one
CID 95439232
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
(4-methoxyphenyl)methyl N-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]carbamate
CID 134448147
2-chloro-5-(methoxymethyl)pyridine
CID 19010921

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate (CID 60562428) is (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate is CC(C)c1ccc(CCC(=O)OCc2ccc(Cl)nc2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is DDNWONUFNRZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-13(2)16-7-3-14(4-8-16)6-10-18(21)22-12-15-5-9-17(19)20-11-15/h3-5,7-9,11,13H,6,10,12H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate?
(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 317.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 60562428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).