(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H28ClNO4 — CID 25104183

IUPAC(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C24H28ClNO4/c1-2-29-23(24(27)28)17-18-3-9-22(10-4-18)30-16-15-26-13-11-20(12-14-26)19-5-7-21(25)8-6-19/h3-11,23H,2,12-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeySBLZEXLDNURADT-QHCPKHFHSA-N
MW429.94 g/mol
LogP4.54
Rot. Bonds10

About (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 25104183) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID25104183
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C24H28ClNO4/c1-2-29-23(24(27)28)17-18-3-9-22(10-4-18)30-16-15-26-13-11-20(12-14-26)19-5-7-21(25)8-6-19/h3-11,23H,2,12-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeySBLZEXLDNURADT-QHCPKHFHSA-N
XLogP4.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoate
CID 142687295
ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
CID 142687279
ethyl 2-ethoxy-3-[4-[2-[4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687402
ethyl 3-[4-[2-[4-(4-cyanophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
CID 142687317
ethyl 2-ethoxy-3-[4-[2-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687394
ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687350
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 68856560
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 25104183) is (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SBLZEXLDNURADT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-2-29-23(24(27)28)17-18-3-9-22(10-4-18)30-16-15-26-13-11-20(12-14-26)19-5-7-21(25)8-6-19/h3-11,23H,2,12-17H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 429.94 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25104183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).