(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate

C19H20ClNO3 — CID 167315777

IUPAC(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
SMILESCOc1cc(Cl)ccc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20ClNO3/c1-23-17-13-15(20)7-8-16(17)18(22)24-19(9-11-21-12-10-19)14-5-3-2-4-6-14/h2-8,13,21H,9-12H2,1H3
InChIKeyNLAYBKJAVQPJRX-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.78
Rot. Bonds4

About (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate

(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate (PubChem CID 167315777) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
PubChem CID167315777
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
SMILESCOc1cc(Cl)ccc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20ClNO3/c1-23-17-13-15(20)7-8-16(17)18(22)24-19(9-11-21-12-10-19)14-5-3-2-4-6-14/h2-8,13,21H,9-12H2,1H3
InChIKeyNLAYBKJAVQPJRX-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenylpiperidin-4-yl) 2,5-dimethoxybenzoate
CID 163889911
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
CID 167316403
(4-phenylpiperidin-4-yl) 2-ethoxybenzoate
CID 167315887
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate
CID 167315206
(4-phenylpiperidin-4-yl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 167316198
(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate
CID 167315632
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
CID 163889910
(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate (CID 167315777) is (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate is COc1cc(Cl)ccc1C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate?
The InChIKey is NLAYBKJAVQPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-17-13-15(20)7-8-16(17)18(22)24-19(9-11-21-12-10-19)14-5-3-2-4-6-14/h2-8,13,21H,9-12H2,1H3.
What are the key properties of (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate?
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate has a molecular weight of 345.83 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate is sourced from PubChem (CID 167315777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).