[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate

C29H29Cl2NO5 — CID 90211585

IUPAC[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate
SMILESCOc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@H](C)c2ccc3c(c2)C=CC(OC)C3)cc1OC
InChIInChI=1S/C29H29Cl2NO5/c1-17(18-5-6-20-12-22(34-2)9-7-19(20)11-18)29(33)37-27(14-23-24(30)15-32-16-25(23)31)21-8-10-26(35-3)28(13-21)36-4/h5-11,13,15-17,22,27H,12,14H2,1-4H3/t17-,22?,27-/m1/s1
InChIKeyOSEAVAZFXUQZCV-JXUNDTQQSA-N
MW542.46 g/mol
LogP6.62
Rot. Bonds9

About [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate

[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate (PubChem CID 90211585) has the molecular formula C29H29Cl2NO5 and a molecular weight of 542.46 g/mol. Its IUPAC name is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate
PubChem CID90211585
Molecular FormulaC29H29Cl2NO5
Molecular Weight542.46 g/mol
Exact Mass541.14
IUPAC Name[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate
SMILESCOc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@H](C)c2ccc3c(c2)C=CC(OC)C3)cc1OC
InChIInChI=1S/C29H29Cl2NO5/c1-17(18-5-6-20-12-22(34-2)9-7-19(20)11-18)29(33)37-27(14-23-24(30)15-32-16-25(23)31)21-8-10-26(35-3)28(13-21)36-4/h5-11,13,15-17,22,27H,12,14H2,1-4H3/t17-,22?,27-/m1/s1
InChIKeyOSEAVAZFXUQZCV-JXUNDTQQSA-N
XLogP6.62
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 59443762
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 118565475
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
CID 141230430
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
CID 123930374
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 118135482
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
CID 90193502
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate
CID 90192472

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate?
The IUPAC name of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate (CID 90211585) is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate.
What is the SMILES notation for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate?
The canonical SMILES for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate is COc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@H](C)c2ccc3c(c2)C=CC(OC)C3)cc1OC.
What is the InChIKey of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate?
The InChIKey is OSEAVAZFXUQZCV-JXUNDTQQSA-N. The full InChI is InChI=1S/C29H29Cl2NO5/c1-17(18-5-6-20-12-22(34-2)9-7-19(20)11-18)29(33)37-27(14-23-24(30)15-32-16-25(23)31)21-8-10-26(35-3)28(13-21)36-4/h5-11,13,15-17,22,27H,12,14H2,1-4H3/t17-,22?,27-/m1/s1.
What are the key properties of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate?
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate has a molecular weight of 542.46 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate is sourced from PubChem (CID 90211585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).